[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C31H31NO10S — CID 162253887

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 162253887) has the molecular formula C31H31NO10S and a molecular weight of 609.65 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-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-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• PubChem CID: 162253887
• Molecular Formula: C31H31NO10S
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.17
• IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-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(-c5cccs5)c4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C31H31NO10S/c1-15-21(39-29-24(35)26(41-30(32)37)27(38-4)31(2,3)42-29)11-10-18-23(34)19(28(36)40-25(15)18)14-20(33)16-7-5-8-17(13-16)22-9-6-12-43-22/h5-13,24,26-27,29,34-35H,14H2,1-4H3,(H2,32,37)/t24-,26+,27-,29-/m1/s1
• InChIKey: FGNDADCRONGKTG-SQCBCDKRSA-N
• XLogP: 4.31
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-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-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 162253887) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-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-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-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-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-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(-c5cccs5)c4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The InChIKey is FGNDADCRONGKTG-SQCBCDKRSA-N. The full InChI is InChI=1S/C31H31NO10S/c1-15-21(39-29-24(35)26(41-30(32)37)27(38-4)31(2,3)42-29)11-10-18-23(34)19(28(36)40-25(15)18)14-20(33)16-7-5-8-17(13-16)22-9-6-12-43-22/h5-13,24,26-27,29,34-35H,14H2,1-4H3,(H2,32,37)/t24-,26+,27-,29-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 609.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 162253887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).