(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-carbohydrazide

C27H28N2O7 — CID 129114471

IUPAC(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-carbohydrazide
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NN)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H28N2O7/c1-33-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(31)29-28)24(30)26(27,32)23-19(35-3)13-18(34-2)14-20(23)36-27/h4-14,21-22,24,30,32H,28H2,1-3H3,(H,29,31)/t21-,22-,24-,26+,27+/m1/s1
InChIKeyNPMDSAGXZLIMLK-PXIJUOARSA-N
MW492.53 g/mol
LogP1.95
Rot. Bonds6

About (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-carbohydrazide

(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-carbohydrazide (PubChem CID 129114471) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (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-carbohydrazide.

Molecular Properties

Compound Name(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-carbohydrazide
PubChem CID129114471
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name(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-carbohydrazide
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NN)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H28N2O7/c1-33-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(31)29-28)24(30)26(27,32)23-19(35-3)13-18(34-2)14-20(23)36-27/h4-14,21-22,24,30,32H,28H2,1-3H3,(H,29,31)/t21-,22-,24-,26+,27+/m1/s1
InChIKeyNPMDSAGXZLIMLK-PXIJUOARSA-N
XLogP1.95
TPSA132.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carbohydrazide?
The IUPAC name of (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-carbohydrazide (CID 129114471) is (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-carbohydrazide.
What is the SMILES notation for (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-carbohydrazide?
The canonical SMILES for (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-carbohydrazide is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NN)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (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-carbohydrazide?
The InChIKey is NPMDSAGXZLIMLK-PXIJUOARSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-33-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(31)29-28)24(30)26(27,32)23-19(35-3)13-18(34-2)14-20(23)36-27/h4-14,21-22,24,30,32H,28H2,1-3H3,(H,29,31)/t21-,22-,24-,26+,27+/m1/s1.
What are the key properties of (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-carbohydrazide?
(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-carbohydrazide has a molecular weight of 492.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 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-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide is sourced from PubChem (CID 129114471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).