[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C34H35NO10 — CID 158404471

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 158404471) has the molecular formula C34H35NO10 and a molecular weight of 617.65 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• PubChem CID: 158404471
• Molecular Formula: C34H35NO10
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.23
• IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC(=O)c4cccc(-c5ccccc5C)c4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C34H35NO10/c1-17-9-6-7-12-21(17)19-10-8-11-20(15-19)24(36)16-23-26(37)22-13-14-25(18(2)28(22)43-31(23)39)42-32-27(38)29(44-33(35)40)30(41-5)34(3,4)45-32/h6-15,27,29-30,32,37-38H,16H2,1-5H3,(H2,35,40)/t27-,29+,30-,32-/m1/s1
• InChIKey: GYMWJXJAJGCKDF-ODOXFGBISA-N
• XLogP: 4.56
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 158404471) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC(=O)c4cccc(-c5ccccc5C)c4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The InChIKey is GYMWJXJAJGCKDF-ODOXFGBISA-N. The full InChI is InChI=1S/C34H35NO10/c1-17-9-6-7-12-21(17)19-10-8-11-20(15-19)24(36)16-23-26(37)22-13-14-25(18(2)28(22)43-31(23)39)42-32-27(38)29(44-33(35)40)30(41-5)34(3,4)45-32/h6-15,27,29-30,32,37-38H,16H2,1-5H3,(H2,35,40)/t27-,29+,30-,32-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 617.65 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 158404471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).