methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

C25H22O5 — CID 6636247

IUPACmethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccccc3O[C@@]2(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22O5/c1-29-23(27)20-21(16-10-4-2-5-11-16)25(17-12-6-3-7-13-17)24(28,22(20)26)18-14-8-9-15-19(18)30-25/h2-15,20-22,26,28H,1H3/t20-,21-,22-,24+,25+/m1/s1
InChIKeyQSUBRYUSQMVPMZ-ZPSZDYIASA-N
MW402.45 g/mol
LogP3.11
Rot. Bonds3

About methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 6636247) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID6636247
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Namemethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccccc3O[C@@]2(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22O5/c1-29-23(27)20-21(16-10-4-2-5-11-16)25(17-12-6-3-7-13-17)24(28,22(20)26)18-14-8-9-15-19(18)30-25/h2-15,20-22,26,28H,1H3/t20-,21-,22-,24+,25+/m1/s1
InChIKeyQSUBRYUSQMVPMZ-ZPSZDYIASA-N
XLogP3.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 58193076
methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
CID 155631821
methyl (1S,2S,3R,3aS,8bR)-1,6,8b-trihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 124670983
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129150543
methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
CID 75116656
methyl (1R,2R,3S,3aR,8bS)-5-chloro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 56946532
bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
CID 159454695
methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 11786607
(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-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138439
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
methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 129114128

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (CID 6636247) is methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccccc3O[C@@]2(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is QSUBRYUSQMVPMZ-ZPSZDYIASA-N. The full InChI is InChI=1S/C25H22O5/c1-29-23(27)20-21(16-10-4-2-5-11-16)25(17-12-6-3-7-13-17)24(28,22(20)26)18-14-8-9-15-19(18)30-25/h2-15,20-22,26,28H,1H3/t20-,21-,22-,24+,25+/m1/s1.
What are the key properties of methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 6636247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).