[5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C31H36N2O10 — CID 76727033

About [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 76727033) has the molecular formula C31H36N2O10 and a molecular weight of 596.63 g/mol. Its IUPAC name is [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• PubChem CID: 76727033
• Molecular Formula: C31H36N2O10
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.24
• IUPAC Name: [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• SMILES: COC1C(OC(N)=O)C(O)C(Cc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2)OC1(C)C
• InChI: InChI=1S/C31H36N2O10/c1-15(2)6-8-17-14-18(9-11-20(17)34)28(37)33-23-24(35)19-10-7-16(12-21(19)41-29(23)38)13-22-25(36)26(42-30(32)39)27(40-5)31(3,4)43-22/h6-7,9-12,14,22,25-27,34-36H,8,13H2,1-5H3,(H2,32,39)(H,33,37)
• InChIKey: JOKWBUDCBOZJMY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 190.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The IUPAC name of [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 76727033) is [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

What is the SMILES notation for [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The canonical SMILES for [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is COC1C(OC(N)=O)C(O)C(Cc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2)OC1(C)C.

What is the InChIKey of [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The InChIKey is JOKWBUDCBOZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O10/c1-15(2)6-8-17-14-18(9-11-20(17)34)28(37)33-23-24(35)19-10-7-16(12-21(19)41-29(23)38)13-22-25(36)26(42-30(32)39)27(40-5)31(3,4)43-22/h6-7,9-12,14,22,25-27,34-36H,8,13H2,1-5H3,(H2,32,39)(H,33,37).

What are the key properties of [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

[5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 596.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]methyl]-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 76727033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).