(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

C18H22O4 — CID 67742471

IUPAC(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
SMILESC[C@]12C=CC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C18H22O4/c1-17-8-6-14(19)15(20)12(17)4-3-10-11(17)5-7-18(2)13(10)9-22-16(18)21/h6,8,10-11,13,20H,3-5,7,9H2,1-2H3/t10-,11+,13+,17-,18+/m1/s1
InChIKeyQSDCADYWOOFKPR-VZCRFNGMSA-N
MW302.37 g/mol
LogP2.94
Rot. Bonds

About (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

(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 (PubChem CID 67742471) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67742471
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C18H22O4/c1-17-8-6-14(19)15(20)12(17)4-3-10-11(17)5-7-18(2)13(10)9-22-16(18)21/h6,8,10-11,13,20H,3-5,7,9H2,1-2H3/t10-,11+,13+,17-,18+/m1/s1
InChIKeyQSDCADYWOOFKPR-VZCRFNGMSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

7-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 5224870
(10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10180422
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67444805
[(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
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 5176542
(8S,9R,10R,13R,14R)-10,13-dimethyl-3-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124900921
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
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859117
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is QSDCADYWOOFKPR-VZCRFNGMSA-N. The full InChI is InChI=1S/C18H22O4/c1-17-8-6-14(19)15(20)12(17)4-3-10-11(17)5-7-18(2)13(10)9-22-16(18)21/h6,8,10-11,13,20H,3-5,7,9H2,1-2H3/t10-,11+,13+,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 302.37 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67742471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).