(2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one

C18H26O — CID 138606628

IUPAC(2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one
SMILESC=C1C(=O)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CCCC(=C)[C@@H]3[C@@H]12
InChIInChI=1S/C18H26O/c1-10-6-5-7-15-11(2)8-14-9-12(3)18(19)13(4)17(14)16(10)15/h11-12,14-17H,1,4-9H2,2-3H3/t11-,12+,14-,15+,16-,17-/m0/s1
InChIKeyNIDWAKNZIAONOO-XPNFKZKTSA-N
MW258.40 g/mol
LogP4.40
Rot. Bonds

About (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one

(2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one (PubChem CID 138606628) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name(2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one
PubChem CID138606628
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one
SMILESC=C1C(=O)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CCCC(=C)[C@@H]3[C@@H]12
InChIInChI=1S/C18H26O/c1-10-6-5-7-15-11(2)8-14-9-12(3)18(19)13(4)17(14)16(10)15/h11-12,14-17H,1,4-9H2,2-3H3/t11-,12+,14-,15+,16-,17-/m0/s1
InChIKeyNIDWAKNZIAONOO-XPNFKZKTSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
The IUPAC name of (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one (CID 138606628) is (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one.
What is the SMILES notation for (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
The canonical SMILES for (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one is C=C1C(=O)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CCCC(=C)[C@@H]3[C@@H]12.
What is the InChIKey of (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
The InChIKey is NIDWAKNZIAONOO-XPNFKZKTSA-N. The full InChI is InChI=1S/C18H26O/c1-10-6-5-7-15-11(2)8-14-9-12(3)18(19)13(4)17(14)16(10)15/h11-12,14-17H,1,4-9H2,2-3H3/t11-,12+,14-,15+,16-,17-/m0/s1.
What are the key properties of (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
(2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one has a molecular weight of 258.40 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bS,8aR,9S,10aS)-2,9-dimethyl-4,5-dimethylidene-2,4a,4b,6,7,8,8a,9,10,10a-decahydro-1H-phenanthren-3-one is sourced from PubChem (CID 138606628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).