(4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one

C20H28O2 — CID 11001080

IUPAC(4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
SMILESC=C[C@@]12C=C(C)C(=O)C=C1[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2
InChIInChI=1S/C20H28O2/c1-6-20-10-7-15-18(3,4)17(22)8-9-19(15,5)16(20)11-14(21)13(2)12-20/h6,11-12,15,17,22H,1,7-10H2,2-5H3/t15-,17-,19-,20-/m1/s1
InChIKeyZPATWKILZVWPAI-RARDXLECSA-N
MW300.44 g/mol
LogP4.21
Rot. Bonds1

About (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one

(4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one (PubChem CID 11001080) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name(4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
PubChem CID11001080
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
SMILESC=C[C@@]12C=C(C)C(=O)C=C1[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2
InChIInChI=1S/C20H28O2/c1-6-20-10-7-15-18(3,4)17(22)8-9-19(15,5)16(20)11-14(21)13(2)12-20/h6,11-12,15,17,22H,1,7-10H2,2-5H3/t15-,17-,19-,20-/m1/s1
InChIKeyZPATWKILZVWPAI-RARDXLECSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one with MolForge

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(2R,4aR,4bS,7S,10aS)-7-Ethenyl-2,3,4,4a,4b,5,6,7,10,10a-decahydro-2-hydroxy-1,1,4a,7-tetramethyl-9(1H)-phenanthrenone
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Frequently Asked Questions

What is the IUPAC name of (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
The IUPAC name of (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one (CID 11001080) is (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one.
What is the SMILES notation for (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
The canonical SMILES for (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one is C=C[C@@]12C=C(C)C(=O)C=C1[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2.
What is the InChIKey of (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
The InChIKey is ZPATWKILZVWPAI-RARDXLECSA-N. The full InChI is InChI=1S/C20H28O2/c1-6-20-10-7-15-18(3,4)17(22)8-9-19(15,5)16(20)11-14(21)13(2)12-20/h6,11-12,15,17,22H,1,7-10H2,2-5H3/t15-,17-,19-,20-/m1/s1.
What are the key properties of (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
(4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one has a molecular weight of 300.44 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,7R,8aS,10aS)-10a-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one is sourced from PubChem (CID 11001080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).