(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol

C17H22O3 — CID 22091181

IUPAC(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CO[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C17H22O3/c1-17-7-6-13-12-3-2-11(18)8-10(12)9-20-16(13)14(17)4-5-15(17)19/h2-3,8,13-16,18-19H,4-7,9H2,1H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyUWBDOMGCMOPISP-HMDCTGQHSA-N
MW274.36 g/mol
LogP2.95
Rot. Bonds

About (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol

(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol (PubChem CID 22091181) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol.

Molecular Properties

Compound Name(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol
PubChem CID22091181
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CO[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C17H22O3/c1-17-7-6-13-12-3-2-11(18)8-10(12)9-20-16(13)14(17)4-5-15(17)19/h2-3,8,13-16,18-19H,4-7,9H2,1H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyUWBDOMGCMOPISP-HMDCTGQHSA-N
XLogP2.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol with MolForge

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Related Compounds

(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4-methylsulfanylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67897740
(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol?
The IUPAC name of (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol (CID 22091181) is (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol.
What is the SMILES notation for (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol?
The canonical SMILES for (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CO[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol?
The InChIKey is UWBDOMGCMOPISP-HMDCTGQHSA-N. The full InChI is InChI=1S/C17H22O3/c1-17-7-6-13-12-3-2-11(18)8-10(12)9-20-16(13)14(17)4-5-15(17)19/h2-3,8,13-16,18-19H,4-7,9H2,1H3/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol?
(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol has a molecular weight of 274.36 g/mol, XLogP of 2.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol is sourced from PubChem (CID 22091181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).