(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

C29H31NO8 — CID 10815847

IUPAC(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C29H31NO8/c1-30(2)27(33)23-24(16-9-7-6-8-10-16)29(17-11-12-20(36-4)19(31)13-17)28(34,26(23)32)25-21(37-5)14-18(35-3)15-22(25)38-29/h6-15,23-24,26,31-32,34H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyVOSHNPGEFUCUHH-IDAMAFBJSA-N
MW521.57 g/mol
LogP2.76
Rot. Bonds6

About (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 10815847) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID10815847
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C29H31NO8/c1-30(2)27(33)23-24(16-9-7-6-8-10-16)29(17-11-12-20(36-4)19(31)13-17)28(34,26(23)32)25-21(37-5)14-18(35-3)15-22(25)38-29/h6-15,23-24,26,31-32,34H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyVOSHNPGEFUCUHH-IDAMAFBJSA-N
XLogP2.76
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 10815847) is (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O.
What is the InChIKey of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is VOSHNPGEFUCUHH-IDAMAFBJSA-N. The full InChI is InChI=1S/C29H31NO8/c1-30(2)27(33)23-24(16-9-7-6-8-10-16)29(17-11-12-20(36-4)19(31)13-17)28(34,26(23)32)25-21(37-5)14-18(35-3)15-22(25)38-29/h6-15,23-24,26,31-32,34H,1-5H3/t23-,24-,26-,28+,29+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 2.76, 6 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)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 10815847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).