(4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

C23H34O4 — CID 163195657

IUPAC(4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
SMILESC=C1C(=O)C(O)=C[C@@H]2[C@@]3(C)CC[C@](C)([C@@H]4COC(C)(C)O4)C[C@@H]3CC[C@]12C
InChIInChI=1S/C23H34O4/c1-14-19(25)16(24)11-17-22(14,5)8-7-15-12-21(4,9-10-23(15,17)6)18-13-26-20(2,3)27-18/h11,15,17-18,24H,1,7-10,12-13H2,2-6H3/t15-,17-,18-,21-,22+,23-/m0/s1
InChIKeyZSHQMAXCSQBQPQ-JIKSQAIMSA-N
MW374.52 g/mol
LogP4.95
Rot. Bonds1

About (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

(4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one (PubChem CID 163195657) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
PubChem CID163195657
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
SMILESC=C1C(=O)C(O)=C[C@@H]2[C@@]3(C)CC[C@](C)([C@@H]4COC(C)(C)O4)C[C@@H]3CC[C@]12C
InChIInChI=1S/C23H34O4/c1-14-19(25)16(24)11-17-22(14,5)8-7-15-12-21(4,9-10-23(15,17)6)18-13-26-20(2,3)27-18/h11,15,17-18,24H,1,7-10,12-13H2,2-6H3/t15-,17-,18-,21-,22+,23-/m0/s1
InChIKeyZSHQMAXCSQBQPQ-JIKSQAIMSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The IUPAC name of (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one (CID 163195657) is (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one.
What is the SMILES notation for (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The canonical SMILES for (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one is C=C1C(=O)C(O)=C[C@@H]2[C@@]3(C)CC[C@](C)([C@@H]4COC(C)(C)O4)C[C@@H]3CC[C@]12C.
What is the InChIKey of (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The InChIKey is ZSHQMAXCSQBQPQ-JIKSQAIMSA-N. The full InChI is InChI=1S/C23H34O4/c1-14-19(25)16(24)11-17-22(14,5)8-7-15-12-21(4,9-10-23(15,17)6)18-13-26-20(2,3)27-18/h11,15,17-18,24H,1,7-10,12-13H2,2-6H3/t15-,17-,18-,21-,22+,23-/m0/s1.
What are the key properties of (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
(4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one has a molecular weight of 374.52 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7S,8aS,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one is sourced from PubChem (CID 163195657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).