(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one

C17H26O3 — CID 58356573

IUPAC(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4OC(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C17H26O3/c1-16-8-7-12-10(11(16)4-5-13(16)18)3-6-14-17(12,2)9-15(19)20-14/h10-14,18H,3-9H2,1-2H3/t10-,11-,12-,13-,14?,16-,17+/m0/s1
InChIKeyOZMISSXBCOIJBN-HOAXCJHQSA-N
MW278.39 g/mol
LogP2.91
Rot. Bonds

About (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one

(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one (PubChem CID 58356573) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
PubChem CID58356573
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4OC(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C17H26O3/c1-16-8-7-12-10(11(16)4-5-13(16)18)3-6-14-17(12,2)9-15(19)20-14/h10-14,18H,3-9H2,1-2H3/t10-,11-,12-,13-,14?,16-,17+/m0/s1
InChIKeyOZMISSXBCOIJBN-HOAXCJHQSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one with MolForge

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Related Compounds

(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromen-1-ol
CID 97106674
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 21139694
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572

Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one?
The IUPAC name of (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one (CID 58356573) is (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one.
What is the SMILES notation for (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one?
The canonical SMILES for (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one is C[C@]12CC[C@H]3[C@@H](CCC4OC(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one?
The InChIKey is OZMISSXBCOIJBN-HOAXCJHQSA-N. The full InChI is InChI=1S/C17H26O3/c1-16-8-7-12-10(11(16)4-5-13(16)18)3-6-14-17(12,2)9-15(19)20-14/h10-14,18H,3-9H2,1-2H3/t10-,11-,12-,13-,14?,16-,17+/m0/s1.
What are the key properties of (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one?
(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one has a molecular weight of 278.39 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one is sourced from PubChem (CID 58356573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).