4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide

C32H31NO8 — CID 155480915

IUPAC4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
SMILESCO[C@@H]1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H31NO8/c1-18-23(39-25-17-16-24(38-4)32(2,3)41-25)15-14-22-28(35)26(31(37)40-29(18)22)33-30(36)21-12-10-20(11-13-21)27(34)19-8-6-5-7-9-19/h5-15,24-25,35H,16-17H2,1-4H3,(H,33,36)/t24-,25-/m1/s1
InChIKeyJOFMCKUPLUEPTP-JWQCQUIFSA-N
MW557.60 g/mol
LogP5.60
Rot. Bonds7

About 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide

4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide (PubChem CID 155480915) has the molecular formula C32H31NO8 and a molecular weight of 557.60 g/mol. Its IUPAC name is 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
PubChem CID155480915
Molecular FormulaC32H31NO8
Molecular Weight557.60 g/mol
Exact Mass557.20
IUPAC Name4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
SMILESCO[C@@H]1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H31NO8/c1-18-23(39-25-17-16-24(38-4)32(2,3)41-25)15-14-22-28(35)26(31(37)40-29(18)22)33-30(36)21-12-10-20(11-13-21)27(34)19-8-6-5-7-9-19/h5-15,24-25,35H,16-17H2,1-4H3,(H,33,36)/t24-,25-/m1/s1
InChIKeyJOFMCKUPLUEPTP-JWQCQUIFSA-N
XLogP5.60
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The IUPAC name of 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide (CID 155480915) is 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide.
What is the SMILES notation for 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide is CO[C@@H]1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The InChIKey is JOFMCKUPLUEPTP-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H31NO8/c1-18-23(39-25-17-16-24(38-4)32(2,3)41-25)15-14-22-28(35)26(31(37)40-29(18)22)33-30(36)21-12-10-20(11-13-21)27(34)19-8-6-5-7-9-19/h5-15,24-25,35H,16-17H2,1-4H3,(H,33,36)/t24-,25-/m1/s1.
What are the key properties of 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide has a molecular weight of 557.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 155480915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).