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

C27H29NO7 — CID 155480967

IUPAC(E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide
SMILESCO[C@@H]1CC[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C27H29NO7/c1-16-19(33-22-15-13-20(32-4)27(2,3)35-22)12-11-18-24(30)23(26(31)34-25(16)18)28-21(29)14-10-17-8-6-5-7-9-17/h5-12,14,20,22,30H,13,15H2,1-4H3,(H,28,29)/b14-10+/t20-,22-/m1/s1
InChIKeyKOTZUHRKJAZURV-LHENUYEISA-N
MW479.53 g/mol
LogP4.77
Rot. Bonds6

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

(E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide (PubChem CID 155480967) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide
PubChem CID155480967
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name(E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide
SMILESCO[C@@H]1CC[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C27H29NO7/c1-16-19(33-22-15-13-20(32-4)27(2,3)35-22)12-11-18-24(30)23(26(31)34-25(16)18)28-21(29)14-10-17-8-6-5-7-9-17/h5-12,14,20,22,30H,13,15H2,1-4H3,(H,28,29)/b14-10+/t20-,22-/m1/s1
InChIKeyKOTZUHRKJAZURV-LHENUYEISA-N
XLogP4.77
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide 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 (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide (CID 155480967) is (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide is CO[C@@H]1CC[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide?
The InChIKey is KOTZUHRKJAZURV-LHENUYEISA-N. The full InChI is InChI=1S/C27H29NO7/c1-16-19(33-22-15-13-20(32-4)27(2,3)35-22)12-11-18-24(30)23(26(31)34-25(16)18)28-21(29)14-10-17-8-6-5-7-9-17/h5-12,14,20,22,30H,13,15H2,1-4H3,(H,28,29)/b14-10+/t20-,22-/m1/s1.
What are the key properties of (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide?
(E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide has a molecular weight of 479.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 155480967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).