(4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one

C20H28O3 — CID 53230427

IUPAC(4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)OC(=O)C=C[C@@H]32)C1
InChIInChI=1S/C20H28O3/c1-19-10-8-14(22-3)12-13(19)4-5-15-16(19)9-11-20(2)17(15)6-7-18(21)23-20/h4,6-7,14-17H,5,8-12H2,1-3H3/t14-,15+,16-,17-,19-,20-/m0/s1
InChIKeyUAJDFRMGGQSEHN-KCMORZRYSA-N
MW316.44 g/mol
LogP4.04
Rot. Bonds1

About (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one

(4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one (PubChem CID 53230427) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one.

Molecular Properties

Compound Name(4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one
PubChem CID53230427
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)OC(=O)C=C[C@@H]32)C1
InChIInChI=1S/C20H28O3/c1-19-10-8-14(22-3)12-13(19)4-5-15-16(19)9-11-20(2)17(15)6-7-18(21)23-20/h4,6-7,14-17H,5,8-12H2,1-3H3/t14-,15+,16-,17-,19-,20-/m0/s1
InChIKeyUAJDFRMGGQSEHN-KCMORZRYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-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

(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 3580302
(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545
(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 167070341
(8S,10aR,12aS)-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 58240606
(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]
CID 130231281
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
(E,3R,8R,9S,10R,13S,14S)-N,3-dimethoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 91741629
(3S,8S,9S,10R,13R,14S,16R)-3-methoxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 99575390
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 121403655

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one?
The IUPAC name of (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one (CID 53230427) is (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one.
What is the SMILES notation for (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one?
The canonical SMILES for (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one is CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)OC(=O)C=C[C@@H]32)C1.
What is the InChIKey of (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one?
The InChIKey is UAJDFRMGGQSEHN-KCMORZRYSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-10-8-14(22-3)12-13(19)4-5-15-16(19)9-11-20(2)17(15)6-7-18(21)23-20/h4,6-7,14-17H,5,8-12H2,1-3H3/t14-,15+,16-,17-,19-,20-/m0/s1.
What are the key properties of (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one?
(4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,8S,10aR,10bS,12aS)-8-methoxy-10a,12a-dimethyl-4a,4b,5,7,8,9,10,10b,11,12-decahydronaphtho[2,1-f]chromen-2-one is sourced from PubChem (CID 53230427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).