(3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

C20H28O2 — CID 139609236

IUPAC(3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCC1=CC2=C[C@@H](C)[C@@H]3[C@H](CC[C@]4(C)C(=O)OC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H28O2/c1-12-5-7-19(3)14(9-12)10-13(2)17-15(19)6-8-20(4)16(17)11-22-18(20)21/h9-10,13,15-17H,5-8,11H2,1-4H3/t13-,15+,16+,17-,19+,20+/m1/s1
InChIKeySLQRARCKRAQKDZ-GLMCPCGLSA-N
MW300.44 g/mol
LogP4.51
Rot. Bonds

About (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

(3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (PubChem CID 139609236) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
PubChem CID139609236
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCC1=CC2=C[C@@H](C)[C@@H]3[C@H](CC[C@]4(C)C(=O)OC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H28O2/c1-12-5-7-19(3)14(9-12)10-13(2)17-15(19)6-8-20(4)16(17)11-22-18(20)21/h9-10,13,15-17H,5-8,11H2,1-4H3/t13-,15+,16+,17-,19+,20+/m1/s1
InChIKeySLQRARCKRAQKDZ-GLMCPCGLSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-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

trimethyl-[[(17R)-7,10,13,17-tetramethyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 24893354
(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-1-(2-methylpropyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67634201
S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate
CID 57009828
2-hydroxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 73084380
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
(3aS,3bR,9aR,9bS,11aS)-6-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
CID 67742471
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 171394708
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67225048
(7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 125464427
(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one
CID 166941822
[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate
CID 57207875

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (CID 139609236) is (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is CC1=CC2=C[C@@H](C)[C@@H]3[C@H](CC[C@]4(C)C(=O)OC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is SLQRARCKRAQKDZ-GLMCPCGLSA-N. The full InChI is InChI=1S/C20H28O2/c1-12-5-7-19(3)14(9-12)10-13(2)17-15(19)6-8-20(4)16(17)11-22-18(20)21/h9-10,13,15-17H,5-8,11H2,1-4H3/t13-,15+,16+,17-,19+,20+/m1/s1.
What are the key properties of (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
(3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,4S,9aR,9bS,11aS)-4,7,9a,11a-tetramethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 139609236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).