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

C28H27ClO8 — CID 56946532

IUPACmethyl (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
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)c(Cl)c3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H27ClO8/c1-33-17-12-10-16(11-13-17)28-21(15-8-6-5-7-9-15)20(26(31)36-4)25(30)27(28,32)22-18(34-2)14-19(35-3)23(29)24(22)37-28/h5-14,20-21,25,30,32H,1-4H3/t20-,21-,25-,27+,28+/m1/s1
InChIKeyAJGVOPCWHHMCRN-IKLPSFCOSA-N
MW526.97 g/mol
LogP3.79
Rot. Bonds6

About 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

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 (PubChem CID 56946532) has the molecular formula C28H27ClO8 and a molecular weight of 526.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID56946532
Molecular FormulaC28H27ClO8
Molecular Weight526.97 g/mol
Exact Mass526.14
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)c(Cl)c3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H27ClO8/c1-33-17-12-10-16(11-13-17)28-21(15-8-6-5-7-9-15)20(26(31)36-4)25(30)27(28,32)22-18(34-2)14-19(35-3)23(29)24(22)37-28/h5-14,20-21,25,30,32H,1-4H3/t20-,21-,25-,27+,28+/m1/s1
InChIKeyAJGVOPCWHHMCRN-IKLPSFCOSA-N
XLogP3.79
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(1R,2R,3S,3aR,8bS)-5-chloro-1,8b-dihydroxy-N,6,8-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 56946635
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
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 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 (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
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
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
(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 71451653
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 6636247
1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 139416960
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155387362

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)c(Cl)c3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is AJGVOPCWHHMCRN-IKLPSFCOSA-N. The full InChI is InChI=1S/C28H27ClO8/c1-33-17-12-10-16(11-13-17)28-21(15-8-6-5-7-9-15)20(26(31)36-4)25(30)27(28,32)22-18(34-2)14-19(35-3)23(29)24(22)37-28/h5-14,20-21,25,30,32H,1-4H3/t20-,21-,25-,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 526.97 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56946532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).