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

C27H27ClO5 — CID 91107305

IUPAC(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCCOc1cc(OCC)c2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3ccccc3)C[C@H](O)[C@]21O
InChIInChI=1S/C27H27ClO5/c1-3-31-20-14-22(32-4-2)25-23(15-20)33-27(18-10-12-19(28)13-11-18)21(16-24(29)26(25,27)30)17-8-6-5-7-9-17/h5-15,21,24,29-30H,3-4,16H2,1-2H3/t21-,24+,26+,27-/m1/s1
InChIKeyJQZSOAZDGLCRQA-JXHGYLODSA-N
MW466.96 g/mol
LogP5.16
Rot. Bonds6

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

(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 91107305) has the molecular formula C27H27ClO5 and a molecular weight of 466.96 g/mol. Its IUPAC name is (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID91107305
Molecular FormulaC27H27ClO5
Molecular Weight466.96 g/mol
Exact Mass466.15
IUPAC Name(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCCOc1cc(OCC)c2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3ccccc3)C[C@H](O)[C@]21O
InChIInChI=1S/C27H27ClO5/c1-3-31-20-14-22(32-4-2)25-23(15-20)33-27(18-10-12-19(28)13-11-18)21(16-24(29)26(25,27)30)17-8-6-5-7-9-17/h5-15,21,24,29-30H,3-4,16H2,1-2H3/t21-,24+,26+,27-/m1/s1
InChIKeyJQZSOAZDGLCRQA-JXHGYLODSA-N
XLogP5.16
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.96
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-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
(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-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91483869
(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
(2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 149060115
(1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol
CID 163705286
(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)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 11486463
(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
(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
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 123580498
(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 118642481

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (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) is (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is CCOc1cc(OCC)c2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3ccccc3)C[C@H](O)[C@]21O.
What is the InChIKey of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is JQZSOAZDGLCRQA-JXHGYLODSA-N. The full InChI is InChI=1S/C27H27ClO5/c1-3-31-20-14-22(32-4-2)25-23(15-20)33-27(18-10-12-19(28)13-11-18)21(16-24(29)26(25,27)30)17-8-6-5-7-9-17/h5-15,21,24,29-30H,3-4,16H2,1-2H3/t21-,24+,26+,27-/m1/s1.
What are the key properties of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 466.96 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 91107305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).