(4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one

C21H30O2 — CID 44592813

IUPAC(4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
SMILESCC1=C2C(=C[C@H](O)[C@H]3C(C)(C)CCC[C@]23C)C=C(C(C)C)C1=O
InChIInChI=1S/C21H30O2/c1-12(2)15-10-14-11-16(22)19-20(4,5)8-7-9-21(19,6)17(14)13(3)18(15)23/h10-12,16,19,22H,7-9H2,1-6H3/t16-,19-,21+/m0/s1
InChIKeyVQMBKPLOQBBIJU-NBHGPNQESA-N
MW314.47 g/mol
LogP4.60
Rot. Bonds1

About (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one

(4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one (PubChem CID 44592813) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one.

Molecular Properties

Compound Name(4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
PubChem CID44592813
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
SMILESCC1=C2C(=C[C@H](O)[C@H]3C(C)(C)CCC[C@]23C)C=C(C(C)C)C1=O
InChIInChI=1S/C21H30O2/c1-12(2)15-10-14-11-16(22)19-20(4,5)8-7-9-21(19,6)17(14)13(3)18(15)23/h10-12,16,19,22H,7-9H2,1-6H3/t16-,19-,21+/m0/s1
InChIKeyVQMBKPLOQBBIJU-NBHGPNQESA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
The IUPAC name of (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one (CID 44592813) is (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one.
What is the SMILES notation for (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
The canonical SMILES for (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one is CC1=C2C(=C[C@H](O)[C@H]3C(C)(C)CCC[C@]23C)C=C(C(C)C)C1=O.
What is the InChIKey of (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
The InChIKey is VQMBKPLOQBBIJU-NBHGPNQESA-N. The full InChI is InChI=1S/C21H30O2/c1-12(2)15-10-14-11-16(22)19-20(4,5)8-7-9-21(19,6)17(14)13(3)18(15)23/h10-12,16,19,22H,7-9H2,1-6H3/t16-,19-,21+/m0/s1.
What are the key properties of (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
(4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one has a molecular weight of 314.47 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one is sourced from PubChem (CID 44592813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).