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23554-81-6 molecular structure
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(1R,2R,4aS,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol

ChemBase ID: 128010
Molecular Formular: C20H36O5
Molecular Mass: 356.49684
Monoisotopic Mass: 356.25627425
SMILES and InChIs

SMILES:
C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@H](C)[C@]12O[C@](CO)(CCO)CC1
Canonical SMILES:
OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O
InChI:
InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16+,17+,18+,19+,20-/m1/s1
InChIKey:
XYPPDQHBNJURHU-IPOQXWOTSA-N

Cite this record

CBID:128010 http://www.chembase.cn/molecule-128010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4aS,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol
IUPAC Traditional name
lagochilin
Synonyms
Lagochilin
CAS Number
23554-81-6
PubChem SID
162222326
PubChem CID
7061097
Wikipedia Title
Lagochilin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.110689  H Acceptors
H Donor LogD (pH = 5.5) 0.8125387 
LogD (pH = 7.4) 0.81253856  Log P 0.8125387 
Molar Refractivity 96.0707 cm3 Polarizability 38.571198 Å3
Polar Surface Area 90.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Light grey crystalline solid expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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