(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

C28H28ClNO8 — CID 56946635

IUPAC(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
SMILESCONC(=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/C28H28ClNO8/c1-34-17-12-10-16(11-13-17)28-21(15-8-6-5-7-9-15)20(26(32)30-37-4)25(31)27(28,33)22-18(35-2)14-19(36-3)23(29)24(22)38-28/h5-14,20-21,25,31,33H,1-4H3,(H,30,32)/t20-,21-,25-,27+,28+/m1/s1
InChIKeyRFMBOFDGFUHTGA-IKLPSFCOSA-N
MW541.98 g/mol
LogP3.29
Rot. Bonds7

About (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

(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 (PubChem CID 56946635) has the molecular formula C28H28ClNO8 and a molecular weight of 541.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56946635
Molecular FormulaC28H28ClNO8
Molecular Weight541.98 g/mol
Exact Mass541.15
IUPAC Name(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
SMILESCONC(=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/C28H28ClNO8/c1-34-17-12-10-16(11-13-17)28-21(15-8-6-5-7-9-15)20(26(32)30-37-4)25(31)27(28,33)22-18(35-2)14-19(36-3)23(29)24(22)38-28/h5-14,20-21,25,31,33H,1-4H3,(H,30,32)/t20-,21-,25-,27+,28+/m1/s1
InChIKeyRFMBOFDGFUHTGA-IKLPSFCOSA-N
XLogP3.29
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.98
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
(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
(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-N,10,12-trimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
CID 176713582
(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
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
(1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 129114315
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
(1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 174301141
tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
CID 177025992
(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 44575584

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CONC(=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 (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?
The InChIKey is RFMBOFDGFUHTGA-IKLPSFCOSA-N. The full InChI is InChI=1S/C28H28ClNO8/c1-34-17-12-10-16(11-13-17)28-21(15-8-6-5-7-9-15)20(26(32)30-37-4)25(31)27(28,33)22-18(35-2)14-19(36-3)23(29)24(22)38-28/h5-14,20-21,25,31,33H,1-4H3,(H,30,32)/t20-,21-,25-,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.98 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56946635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).