(4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol

C20H36O2 — CID 66743546

IUPAC(4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol
SMILESCC(C)[C@]12CCCC[C@@H]1[C@@]1(C)CCCC(C)(C)[C@@H]1C(O)C2O
InChIInChI=1S/C20H36O2/c1-13(2)20-12-7-6-9-14(20)19(5)11-8-10-18(3,4)16(19)15(21)17(20)22/h13-17,21-22H,6-12H2,1-5H3/t14-,15?,16+,17?,19-,20-/m1/s1
InChIKeyXNIBCNHWDNADMX-ITYIOMLNSA-N
MW308.51 g/mol
LogP4.39
Rot. Bonds1

About (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol

(4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol (PubChem CID 66743546) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol.

Molecular Properties

Compound Name(4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol
PubChem CID66743546
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol
SMILESCC(C)[C@]12CCCC[C@@H]1[C@@]1(C)CCCC(C)(C)[C@@H]1C(O)C2O
InChIInChI=1S/C20H36O2/c1-13(2)20-12-7-6-9-14(20)19(5)11-8-10-18(3,4)16(19)15(21)17(20)22/h13-17,21-22H,6-12H2,1-5H3/t14-,15?,16+,17?,19-,20-/m1/s1
InChIKeyXNIBCNHWDNADMX-ITYIOMLNSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol with MolForge

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Related Compounds

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CID 144526385
2,2-dimethylcyclohexan-1-ol
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(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 162890936
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
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CID 102594528
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(1R,2R,3S,4S,4aS,8aS)-4-[(2R,3S)-2,3-dihydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol?
The IUPAC name of (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol (CID 66743546) is (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol.
What is the SMILES notation for (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol?
The canonical SMILES for (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol is CC(C)[C@]12CCCC[C@@H]1[C@@]1(C)CCCC(C)(C)[C@@H]1C(O)C2O.
What is the InChIKey of (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol?
The InChIKey is XNIBCNHWDNADMX-ITYIOMLNSA-N. The full InChI is InChI=1S/C20H36O2/c1-13(2)20-12-7-6-9-14(20)19(5)11-8-10-18(3,4)16(19)15(21)17(20)22/h13-17,21-22H,6-12H2,1-5H3/t14-,15?,16+,17?,19-,20-/m1/s1.
What are the key properties of (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol?
(4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol has a molecular weight of 308.51 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol is sourced from PubChem (CID 66743546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).