(2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one

C20H32O2 — CID 122179260

IUPAC(2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1
InChIInChI=1S/C20H32O2/c1-6-19(4)11-13-7-8-15-18(2,3)16(22)9-10-20(15,5)17(13)14(21)12-19/h6,13,15-17,22H,1,7-12H2,2-5H3/t13-,15-,16-,17+,19+,20-/m0/s1
InChIKeyCBERMJGZJKAJQG-QKAWHGFOSA-N
MW304.47 g/mol
LogP4.37
Rot. Bonds1

About (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one

(2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one (PubChem CID 122179260) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one.

Molecular Properties

Compound Name(2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one
PubChem CID122179260
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1
InChIInChI=1S/C20H32O2/c1-6-19(4)11-13-7-8-15-18(2,3)16(22)9-10-20(15,5)17(13)14(21)12-19/h6,13,15-17,22H,1,7-12H2,2-5H3/t13-,15-,16-,17+,19+,20-/m0/s1
InChIKeyCBERMJGZJKAJQG-QKAWHGFOSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one?
The IUPAC name of (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one (CID 122179260) is (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one.
What is the SMILES notation for (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one?
The canonical SMILES for (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one is C=C[C@@]1(C)CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1.
What is the InChIKey of (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one?
The InChIKey is CBERMJGZJKAJQG-QKAWHGFOSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4)11-13-7-8-15-18(2,3)16(22)9-10-20(15,5)17(13)14(21)12-19/h6,13,15-17,22H,1,7-12H2,2-5H3/t13-,15-,16-,17+,19+,20-/m0/s1.
What are the key properties of (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one?
(2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one has a molecular weight of 304.47 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bS,7S,8aR,10aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-1,3,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-one is sourced from PubChem (CID 122179260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).