(4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one

C17H24O2 — CID 70672763

IUPAC(4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one
SMILESCC1=C2CCC3(C)C(=CCC[C@H]3O)[C@@]2(C)CCC1=O
InChIInChI=1S/C17H24O2/c1-11-12-7-9-17(3)14(5-4-6-15(17)19)16(12,2)10-8-13(11)18/h5,15,19H,4,6-10H2,1-3H3/t15-,16+,17?/m1/s1
InChIKeyKKAPZVKSABZOMX-GARXDOFDSA-N
MW260.38 g/mol
LogP3.55
Rot. Bonds

About (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one

(4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one (PubChem CID 70672763) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one
PubChem CID70672763
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one
SMILESCC1=C2CCC3(C)C(=CCC[C@H]3O)[C@@]2(C)CCC1=O
InChIInChI=1S/C17H24O2/c1-11-12-7-9-17(3)14(5-4-6-15(17)19)16(12,2)10-8-13(11)18/h5,15,19H,4,6-10H2,1-3H3/t15-,16+,17?/m1/s1
InChIKeyKKAPZVKSABZOMX-GARXDOFDSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one (CID 70672763) is (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one is CC1=C2CCC3(C)C(=CCC[C@H]3O)[C@@]2(C)CCC1=O.
What is the InChIKey of (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one?
The InChIKey is KKAPZVKSABZOMX-GARXDOFDSA-N. The full InChI is InChI=1S/C17H24O2/c1-11-12-7-9-17(3)14(5-4-6-15(17)19)16(12,2)10-8-13(11)18/h5,15,19H,4,6-10H2,1-3H3/t15-,16+,17?/m1/s1.
What are the key properties of (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one?
(4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one is sourced from PubChem (CID 70672763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).