(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol

C18H26O2S — CID 66708097

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol
SMILESC[C@]12C=CC(O)SC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C18H26O2S/c1-17-9-7-13-11(12(17)4-5-14(17)19)3-6-15-18(13,2)10-8-16(20)21-15/h6,8,10-14,16,19-20H,3-5,7,9H2,1-2H3/t11-,12-,13+,14?,16?,17-,18+/m0/s1
InChIKeyHNMBVAIFQGOWDJ-FUKIVCMISA-N
MW306.47 g/mol
LogP3.71
Rot. Bonds

About (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol (PubChem CID 66708097) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol
PubChem CID66708097
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol
SMILESC[C@]12C=CC(O)SC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C18H26O2S/c1-17-9-7-13-11(12(17)4-5-14(17)19)3-6-15-18(13,2)10-8-16(20)21-15/h6,8,10-14,16,19-20H,3-5,7,9H2,1-2H3/t11-,12-,13+,14?,16?,17-,18+/m0/s1
InChIKeyHNMBVAIFQGOWDJ-FUKIVCMISA-N
XLogP3.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
(8R,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 90954980
(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11551008
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(8R,9S,10R,13S,14S)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 90885986
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-sulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87856656
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 69223691

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol (CID 66708097) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol is C[C@]12C=CC(O)SC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol?
The InChIKey is HNMBVAIFQGOWDJ-FUKIVCMISA-N. The full InChI is InChI=1S/C18H26O2S/c1-17-9-7-13-11(12(17)4-5-14(17)19)3-6-15-18(13,2)10-8-16(20)21-15/h6,8,10-14,16,19-20H,3-5,7,9H2,1-2H3/t11-,12-,13+,14?,16?,17-,18+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol has a molecular weight of 306.47 g/mol, XLogP of 3.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol is sourced from PubChem (CID 66708097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).