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108031-80-7 molecular structure
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(2S,4S,6R)-7,10,10-trimethyl-4-{[(2S,4S,6R)-7,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.02,6]decane

ChemBase ID: 148793
Molecular Formular: C24H38O3
Molecular Mass: 374.55672
Monoisotopic Mass: 374.28209508
SMILES and InChIs

SMILES:
CC1(C2CCC1([C@@H]1[C@H]2O[C@H](C1)O[C@H]1C[C@H]2[C@@H](O1)C1CCC2(C1(C)C)C)C)C
Canonical SMILES:
CC1(C)C2CCC1(C)[C@@H]1[C@H]2O[C@H](C1)O[C@@H]1O[C@@H]2[C@H](C1)C1(C(C2CC1)(C)C)C
InChI:
InChI=1S/C24H38O3/c1-21(2)13-7-9-23(21,5)15-11-17(26-19(13)15)25-18-12-16-20(27-18)14-8-10-24(16,6)22(14,3)4/h13-20H,7-12H2,1-6H3/t13?,14?,15-,16-,17+,18+,19-,20-,23?,24?/m0/s1
InChIKey:
PMKIEOMARWISLE-HDFUADCPSA-N

Cite this record

CBID:148793 http://www.chembase.cn/molecule-148793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,6R)-7,10,10-trimethyl-4-{[(2S,4S,6R)-7,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.02,6]decane
IUPAC Traditional name
(2S,4S,6R)-7,10,10-trimethyl-4-{[(2S,4S,6R)-7,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy}-3-oxatricyclo[5.2.1.02,6]decane
Synonyms
(2S)-(-)-2,2′-Oxybis(octahydro-7,8,8-trimethyl-4,7-methanobenzofuran)
(2S)-(-)-2,2′-氧代二(八氢-7,8,8-三甲基-4,7-亚甲基苯并呋喃)
CAS Number
108031-80-7
MDL Number
MFCD00134648
PubChem SID
24864017
162242967
PubChem CID
16212450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
385298 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.867994  LogD (pH = 7.4) 4.867994 
Log P 4.867994  Molar Refractivity 104.5355 cm3
Polarizability 42.63441 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-151 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -172°, c = 0.8 in methylene chloride expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C24H38O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 385298 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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