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

C29H29NO7 — CID 58462556

IUPAC(1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(CO)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C=O)cc1)O2
InChIInChI=1S/C29H29NO7/c1-30(2)27(34)23-24(19-7-5-4-6-8-19)29(20-11-9-17(15-31)10-12-20)28(35,26(23)33)25-21(36-3)13-18(16-32)14-22(25)37-29/h4-15,23-24,26,32-33,35H,16H2,1-3H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyQUIKQEGJRCFNQS-IDAMAFBJSA-N
MW503.55 g/mol
LogP2.34
Rot. Bonds6

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

(1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 58462556) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID58462556
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(CO)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C=O)cc1)O2
InChIInChI=1S/C29H29NO7/c1-30(2)27(34)23-24(19-7-5-4-6-8-19)29(20-11-9-17(15-31)10-12-20)28(35,26(23)33)25-21(36-3)13-18(16-32)14-22(25)37-29/h4-15,23-24,26,32-33,35H,16H2,1-3H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyQUIKQEGJRCFNQS-IDAMAFBJSA-N
XLogP2.34
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 58462556) is (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-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)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1cc(CO)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C=O)cc1)O2.
What is the InChIKey of (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is QUIKQEGJRCFNQS-IDAMAFBJSA-N. The full InChI is InChI=1S/C29H29NO7/c1-30(2)27(34)23-24(19-7-5-4-6-8-19)29(20-11-9-17(15-31)10-12-20)28(35,26(23)33)25-21(36-3)13-18(16-32)14-22(25)37-29/h4-15,23-24,26,32-33,35H,16H2,1-3H3/t23-,24-,26-,28+,29+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
(1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bS)-3a-(4-formylphenyl)-1,8b-dihydroxy-6-(hydroxymethyl)-8-methoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 58462556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).