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

C26H29NO7 — CID 88958094

IUPACN-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide
SMILESCO[C@@H]1[C@@H](O)C[C@H](Oc2ccc3cc(NC(=O)Cc4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C26H29NO7/c1-15-20(32-22-14-19(28)24(31-4)26(2,3)34-22)11-10-17-13-18(25(30)33-23(15)17)27-21(29)12-16-8-6-5-7-9-16/h5-11,13,19,22,24,28H,12,14H2,1-4H3,(H,27,29)/t19-,22+,24+/m0/s1
InChIKeyYWUMPIFKRVRHNU-BPUDTRNYSA-N
MW467.52 g/mol
LogP3.56
Rot. Bonds6

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

N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide (PubChem CID 88958094) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide
PubChem CID88958094
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC NameN-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide
SMILESCO[C@@H]1[C@@H](O)C[C@H](Oc2ccc3cc(NC(=O)Cc4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C26H29NO7/c1-15-20(32-22-14-19(28)24(31-4)26(2,3)34-22)11-10-17-13-18(25(30)33-23(15)17)27-21(29)12-16-8-6-5-7-9-16/h5-11,13,19,22,24,28H,12,14H2,1-4H3,(H,27,29)/t19-,22+,24+/m0/s1
InChIKeyYWUMPIFKRVRHNU-BPUDTRNYSA-N
XLogP3.56
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide?
The IUPAC name of N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide (CID 88958094) is N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide is CO[C@@H]1[C@@H](O)C[C@H](Oc2ccc3cc(NC(=O)Cc4ccccc4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide?
The InChIKey is YWUMPIFKRVRHNU-BPUDTRNYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-15-20(32-22-14-19(28)24(31-4)26(2,3)34-22)11-10-17-13-18(25(30)33-23(15)17)27-21(29)12-16-8-6-5-7-9-16/h5-11,13,19,22,24,28H,12,14H2,1-4H3,(H,27,29)/t19-,22+,24+/m0/s1.
What are the key properties of N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide?
N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide has a molecular weight of 467.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide is sourced from PubChem (CID 88958094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).