(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one

C31H26O4 — CID 93012418

IUPAC(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one
SMILESCOc1ccc([C@H]2[C@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H26O4/c1-35-23-18-16-20(17-19-23)26-27(21-10-4-2-5-11-21)30(33,22-12-6-3-7-13-22)31(34)25-15-9-8-14-24(25)29(32)28(26)31/h2-19,26-28,33-34H,1H3/t26-,27-,28+,30-,31-/m1/s1
InChIKeyMHKQZXSVQZIDFQ-UWLRILINSA-N
MW462.55 g/mol
LogP5.16
Rot. Bonds4

About (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one

(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one (PubChem CID 93012418) has the molecular formula C31H26O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one.

Molecular Properties

Compound Name(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one
PubChem CID93012418
Molecular FormulaC31H26O4
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one
SMILESCOc1ccc([C@H]2[C@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H26O4/c1-35-23-18-16-20(17-19-23)26-27(21-10-4-2-5-11-21)30(33,22-12-6-3-7-13-22)31(34)25-15-9-8-14-24(25)29(32)28(26)31/h2-19,26-28,33-34H,1H3/t26-,27-,28+,30-,31-/m1/s1
InChIKeyMHKQZXSVQZIDFQ-UWLRILINSA-N
XLogP5.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one?
The IUPAC name of (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one (CID 93012418) is (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one.
What is the SMILES notation for (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one?
The canonical SMILES for (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one is COc1ccc([C@H]2[C@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one?
The InChIKey is MHKQZXSVQZIDFQ-UWLRILINSA-N. The full InChI is InChI=1S/C31H26O4/c1-35-23-18-16-20(17-19-23)26-27(21-10-4-2-5-11-21)30(33,22-12-6-3-7-13-22)31(34)25-15-9-8-14-24(25)29(32)28(26)31/h2-19,26-28,33-34H,1H3/t26-,27-,28+,30-,31-/m1/s1.
What are the key properties of (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one?
(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one has a molecular weight of 462.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one is sourced from PubChem (CID 93012418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).