(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol

C20H30O2 — CID 46832173

IUPAC(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H30O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15,21-22H,6-10H2,1-5H3/t15-,20-/m0/s1
InChIKeyMUVSVZOWXAYLSD-YWZLYKJASA-N
MW302.46 g/mol
LogP5.25
Rot. Bonds1

About (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol

(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol (PubChem CID 46832173) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol.

Molecular Properties

Compound Name(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
PubChem CID46832173
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H30O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15,21-22H,6-10H2,1-5H3/t15-,20-/m0/s1
InChIKeyMUVSVZOWXAYLSD-YWZLYKJASA-N
XLogP5.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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CID 42267

Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
The IUPAC name of (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol (CID 46832173) is (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol.
What is the SMILES notation for (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
The canonical SMILES for (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol is CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
The InChIKey is MUVSVZOWXAYLSD-YWZLYKJASA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15,21-22H,6-10H2,1-5H3/t15-,20-/m0/s1.
What are the key properties of (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol has a molecular weight of 302.46 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol is sourced from PubChem (CID 46832173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).