(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C30H25ClO4 — CID 91483869

IUPAC(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESO[C@H]1C[C@H](c2ccccc2)[C@@]2(c3ccc(Cl)cc3)Oc3cc(OCc4ccccc4)ccc3[C@@]12O
InChIInChI=1S/C30H25ClO4/c31-23-13-11-22(12-14-23)30-26(21-9-5-2-6-10-21)18-28(32)29(30,33)25-16-15-24(17-27(25)35-30)34-19-20-7-3-1-4-8-20/h1-17,26,28,32-33H,18-19H2/t26-,28+,29-,30-/m1/s1
InChIKeyVCGYVTPHGZLQCB-RRFVUZEHSA-N
MW484.98 g/mol
LogP5.94
Rot. Bonds5

About (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 91483869) has the molecular formula C30H25ClO4 and a molecular weight of 484.98 g/mol. Its IUPAC name is (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID91483869
Molecular FormulaC30H25ClO4
Molecular Weight484.98 g/mol
Exact Mass484.14
IUPAC Name(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESO[C@H]1C[C@H](c2ccccc2)[C@@]2(c3ccc(Cl)cc3)Oc3cc(OCc4ccccc4)ccc3[C@@]12O
InChIInChI=1S/C30H25ClO4/c31-23-13-11-22(12-14-23)30-26(21-9-5-2-6-10-21)18-28(32)29(30,33)25-16-15-24(17-27(25)35-30)34-19-20-7-3-1-4-8-20/h1-17,26,28,32-33H,18-19H2/t26-,28+,29-,30-/m1/s1
InChIKeyVCGYVTPHGZLQCB-RRFVUZEHSA-N
XLogP5.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol with MolForge

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Related Compounds

3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46219536
(1R,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 11605124
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 123782942
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 90946662
(1R,3S,3aR,8bS)-1-amino-3a-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol
CID 11503658
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91107305
(1R,2R,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-ethoxy-1,8b-dihydroxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 11620184
benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate
CID 163835388
(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 11486463
3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-8b-hydroxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
CID 155929712
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 163104968
2,2-dimethyl-3-(4-phenylmethoxyphenyl)cyclobutan-1-ol
CID 81416557

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 91483869) is (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is O[C@H]1C[C@H](c2ccccc2)[C@@]2(c3ccc(Cl)cc3)Oc3cc(OCc4ccccc4)ccc3[C@@]12O.
What is the InChIKey of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is VCGYVTPHGZLQCB-RRFVUZEHSA-N. The full InChI is InChI=1S/C30H25ClO4/c31-23-13-11-22(12-14-23)30-26(21-9-5-2-6-10-21)18-28(32)29(30,33)25-16-15-24(17-27(25)35-30)34-19-20-7-3-1-4-8-20/h1-17,26,28,32-33H,18-19H2/t26-,28+,29-,30-/m1/s1.
What are the key properties of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 484.98 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 91483869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).