(+)-Totarol

C20H30O — CID 92783

IUPAC(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
InChIInChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKeyZRVDANDJSTYELM-FXAWDEMLSA-N
MW286.50 g/mol
LogP6.70
Rot. Bonds1

About (+)-Totarol

(+)-Totarol (PubChem CID 92783) has the molecular formula C20H30O and a molecular weight of 286.50 g/mol. Its IUPAC name is (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(+)-Totarol
PubChem CID92783
Molecular FormulaC20H30O
Molecular Weight286.50 g/mol
Exact Mass286.23
IUPAC Name(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
InChIInChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKeyZRVDANDJSTYELM-FXAWDEMLSA-N
XLogP6.70
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity385

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Estradiol
CID 5757
alpha-Estradiol
CID 68570
2,4-Di-tert-butylphenol
CID 7311
Honokiol
CID 72303
9-Phenanthrol
CID 10229
1-Hydroxypyrene
CID 21387
Bisphenol C
CID 6620
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
2-tert-Butyl-4-methylphenol
CID 17004
1,1-Bis(4-hydroxyphenyl)cyclohexane
CID 232446
trans-Ferruginol
CID 442027
2,4-Di-tert-pentylphenol
CID 8455

Frequently Asked Questions

What is the IUPAC name of (+)-Totarol?
The IUPAC name of (+)-Totarol (CID 92783) is (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.
What is the SMILES notation for (+)-Totarol?
The canonical SMILES for (+)-Totarol is CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O.
What is the InChIKey of (+)-Totarol?
The InChIKey is ZRVDANDJSTYELM-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1.
What are the key properties of (+)-Totarol?
(+)-Totarol has a molecular weight of 286.50 g/mol, XLogP of 6.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (+)-Totarol is sourced from PubChem (CID 92783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).