(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene

C17H26O — CID 173156253

IUPAC(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=COCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H26O/c1-17-8-2-3-16(17)15-5-4-12-11-18-10-7-13(12)14(15)6-9-17/h11,13-16H,2-10H2,1H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyWVXBNPIYMRWQRR-BIVLZKPYSA-N
MW246.39 g/mol
LogP4.53
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene

(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene (PubChem CID 173156253) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene
PubChem CID173156253
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=COCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H26O/c1-17-8-2-3-16(17)15-5-4-12-11-18-10-7-13(12)14(15)6-9-17/h11,13-16H,2-10H2,1H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyWVXBNPIYMRWQRR-BIVLZKPYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67566964
(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 67979700
(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol
CID 70544004
(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
(1S,8S,9S,10R,13S,14S)-1,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22801462
(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67619119
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
(7R,8R,9S,10R,13S,14S)-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22795304
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene (CID 173156253) is (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene is C[C@@]12CCC[C@H]1[C@@H]1CCC3=COCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene?
The InChIKey is WVXBNPIYMRWQRR-BIVLZKPYSA-N. The full InChI is InChI=1S/C17H26O/c1-17-8-2-3-16(17)15-5-4-12-11-18-10-7-13(12)14(15)6-9-17/h11,13-16H,2-10H2,1H3/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene?
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene has a molecular weight of 246.39 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene is sourced from PubChem (CID 173156253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).