(4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one

C17H22O2 — CID 10945120

IUPAC(4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one
SMILESCOC1=CC=C[C@@H]2[C@H]1C(=O)C[C@]1(C)CCC(C)=C[C@H]21
InChIInChI=1S/C17H22O2/c1-11-7-8-17(2)10-14(18)16-12(13(17)9-11)5-4-6-15(16)19-3/h4-6,9,12-13,16H,7-8,10H2,1-3H3/t12-,13+,16-,17-/m0/s1
InChIKeyVYILWCIPETXOMJ-RMHZUWNSSA-N
MW258.36 g/mol
LogP3.65
Rot. Bonds1

About (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one

(4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one (PubChem CID 10945120) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one
PubChem CID10945120
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one
SMILESCOC1=CC=C[C@@H]2[C@H]1C(=O)C[C@]1(C)CCC(C)=C[C@H]21
InChIInChI=1S/C17H22O2/c1-11-7-8-17(2)10-14(18)16-12(13(17)9-11)5-4-6-15(16)19-3/h4-6,9,12-13,16H,7-8,10H2,1-3H3/t12-,13+,16-,17-/m0/s1
InChIKeyVYILWCIPETXOMJ-RMHZUWNSSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
CID 11990875
7-methoxy-3a,7a-dihydro-1-benzofuran-3-one
CID 91663128
2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one
CID 143919550
1-methoxy-2,2-dimethylpiperidin-4-one
CID 143602742
(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 11053192
1-methoxy-2,2,8,8-tetramethylazocan-5-one
CID 122680753
4a,8-dimethyl-3,4,5,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 162866952
4,10,12,12-tetramethyl-11-oxatricyclo[5.3.2.01,6]dodeca-4,9-diene
CID 162995707
8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione
CID 144566318
(3aS,7aS)-6-methyl-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408909
6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride
CID 71439675
(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
CID 102511334

Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one?
The IUPAC name of (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one (CID 10945120) is (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one.
What is the SMILES notation for (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one?
The canonical SMILES for (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one is COC1=CC=C[C@@H]2[C@H]1C(=O)C[C@]1(C)CCC(C)=C[C@H]21.
What is the InChIKey of (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one?
The InChIKey is VYILWCIPETXOMJ-RMHZUWNSSA-N. The full InChI is InChI=1S/C17H22O2/c1-11-7-8-17(2)10-14(18)16-12(13(17)9-11)5-4-6-15(16)19-3/h4-6,9,12-13,16H,7-8,10H2,1-3H3/t12-,13+,16-,17-/m0/s1.
What are the key properties of (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one?
(4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one has a molecular weight of 258.36 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one is sourced from PubChem (CID 10945120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).