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

C34H41NO12 — CID 157359067

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

[(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 157359067) has the molecular formula C34H41NO12 and a molecular weight of 655.70 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-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-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• PubChem CID: 157359067
• Molecular Formula: C34H41NO12
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.26
• IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-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(OCCO)c(CC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C34H41NO12/c1-17(2)7-8-19-15-20(9-11-23(19)37)24(38)16-22-28(43-14-13-36)21-10-12-25(18(3)27(21)45-31(22)40)44-32-26(39)29(46-33(35)41)30(42-6)34(4,5)47-32/h7,9-12,15,26,29-30,32,36-37,39H,8,13-14,16H2,1-6H3,(H2,35,41)/t26-,29+,30-,32-/m1/s1
• InChIKey: BIKRFRZKQMXEQL-KHHZTBOTSA-N
• XLogP: 3.47
• TPSA: 197.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 [(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-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-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 157359067) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-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-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-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-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-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(OCCO)c(CC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.

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

The InChIKey is BIKRFRZKQMXEQL-KHHZTBOTSA-N. The full InChI is InChI=1S/C34H41NO12/c1-17(2)7-8-19-15-20(9-11-23(19)37)24(38)16-22-28(43-14-13-36)21-10-12-25(18(3)27(21)45-31(22)40)44-32-26(39)29(46-33(35)41)30(42-6)34(4,5)47-32/h7,9-12,15,26,29-30,32,36-37,39H,8,13-14,16H2,1-6H3,(H2,35,41)/t26-,29+,30-,32-/m1/s1.

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

[(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 655.70 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 157359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).