(1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one

C19H28O3 — CID 162989891

IUPAC(1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one
SMILESCC(C)[C@@]12CC[C@@H]3C(=CC(=O)[C@H]4[C@]3(C)CCC[C@]4(C)O)[C@@H]1O2
InChIInChI=1S/C19H28O3/c1-11(2)19-9-6-13-12(16(19)22-19)10-14(20)15-17(13,3)7-5-8-18(15,4)21/h10-11,13,15-16,21H,5-9H2,1-4H3/t13-,15+,16+,17-,18+,19+/m1/s1
InChIKeyUPGREHAFOATQFI-IWCDAZGSSA-N
MW304.43 g/mol
LogP3.26
Rot. Bonds1

About (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one

(1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one (PubChem CID 162989891) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one.

Molecular Properties

Compound Name(1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one
PubChem CID162989891
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one
SMILESCC(C)[C@@]12CC[C@@H]3C(=CC(=O)[C@H]4[C@]3(C)CCC[C@]4(C)O)[C@@H]1O2
InChIInChI=1S/C19H28O3/c1-11(2)19-9-6-13-12(16(19)22-19)10-14(20)15-17(13,3)7-5-8-18(15,4)21/h10-11,13,15-16,21H,5-9H2,1-4H3/t13-,15+,16+,17-,18+,19+/m1/s1
InChIKeyUPGREHAFOATQFI-IWCDAZGSSA-N
XLogP3.26
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one?
The IUPAC name of (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one (CID 162989891) is (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one.
What is the SMILES notation for (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one?
The canonical SMILES for (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one is CC(C)[C@@]12CC[C@@H]3C(=CC(=O)[C@H]4[C@]3(C)CCC[C@]4(C)O)[C@@H]1O2.
What is the InChIKey of (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one?
The InChIKey is UPGREHAFOATQFI-IWCDAZGSSA-N. The full InChI is InChI=1S/C19H28O3/c1-11(2)19-9-6-13-12(16(19)22-19)10-14(20)15-17(13,3)7-5-8-18(15,4)21/h10-11,13,15-16,21H,5-9H2,1-4H3/t13-,15+,16+,17-,18+,19+/m1/s1.
What are the key properties of (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one?
(1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,4S,7aR,7bS,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one is sourced from PubChem (CID 162989891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).