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108031-79-4 molecular structure
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(1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-{[(1S,2R,4S,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.02,6]decane

ChemBase ID: 139903
Molecular Formular: C24H38O3
Molecular Mass: 374.55672
Monoisotopic Mass: 374.28209508
SMILES and InChIs

SMILES:
C[C@]12CC[C@H](C1(C)C)[C@@H]1[C@H]2O[C@H](C1)O[C@H]1C[C@@H]2[C@@H]3CC[C@]([C@@H]2O1)(C3(C)C)C
Canonical SMILES:
CC1(C)[C@H]2CC[C@]1(C)[C@H]1[C@@H]2C[C@@H](O1)O[C@H]1C[C@H]2[C@@H](O1)[C@@]1(C([C@H]2CC1)(C)C)C
InChI:
InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m1/s1
InChIKey:
VUDXCBLBKXFCNA-FEFNCVQLSA-N

Cite this record

CBID:139903 http://www.chembase.cn/molecule-139903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-{[(1S,2R,4S,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.02,6]decane
IUPAC Traditional name
(1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-{[(1S,2R,4S,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.02,6]decane
Synonyms
(-)-MBF-OH dimer
(-)-Noe’s reagent
(2S,3aR,eS,7aR)-Octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl ether
Bis[(2S,3aR,4S,7aR)octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl] ether
(-)-Noe-lactol® dimer
(-)-Noe’s reagent
(-)-MBF-羟基二聚物
(-)-欧沃豪斯试剂
(2S,3aR,eS,7aR)-八氢-7,8,8-三甲基-4,7-亚甲基苯并呋喃-2-基醚
双[(2S,3aR,4S,7aR)八氢-7,8,8-三甲基-4,7-亚甲基苯并呋喃-2-基]醚
(-)-欧沃豪斯邻位羟基内醚®二聚物
(-)-MBF-OH 二聚物
(-)-核欧沃豪斯效应试剂
CAS Number
108031-79-4
MDL Number
MFCD00151131
PubChem SID
162234150
24886651
24855893
PubChem CID
20055568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20055568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0239015  LogD (pH = 7.4) 5.0239015 
Log P 5.0239015  Molar Refractivity 104.3815 cm3
Polarizability 42.63441 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~150 °C expand Show data source
150-154 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -200°, c = 2 in THF expand Show data source
[α]20/D -206±2°, c = 2.5% in THF expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
Grade
for chiral derivatization expand Show data source
Empirical Formula (Hill Notation)
C24H38O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 263907 external link
Packaging
500 mg in glass bottle
Legal Information
Noe-Lactol is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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