[(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C28H35N3O8 — CID 101112592

About [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

[(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 101112592) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 101112592
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: COC1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNCC4)cc(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C28H35N3O8/c1-15-6-8-18(30-15)26(34)38-24-22(33)27(39-28(3,4)25(24)35-5)36-20-9-7-17-19(31-12-10-29-11-13-31)14-21(32)37-23(17)16(20)2/h6-9,14,22,24-25,27,29-30,33H,10-13H2,1-5H3/t22-,24+,25?,27-/m1/s1
• InChIKey: YQIQKGFYQTWRGM-JUFWZTJCSA-N
• XLogP: 2.26
• TPSA: 135.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	2.26
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 [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 101112592) is [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is COC1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNCC4)cc(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is YQIQKGFYQTWRGM-JUFWZTJCSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-15-6-8-18(30-15)26(34)38-24-22(33)27(39-28(3,4)25(24)35-5)36-20-9-7-17-19(31-12-10-29-11-13-31)14-21(32)37-23(17)16(20)2/h6-9,14,22,24-25,27,29-30,33H,10-13H2,1-5H3/t22-,24+,25?,27-/m1/s1.

What are the key properties of [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5R,6R)-5-hydroxy-3-methoxy-2,2-dimethyl-6-(8-methyl-2-oxo-4-piperazin-1-ylchromen-7-yl)oxyoxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101112592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).