(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide

C18H19NO7 — CID 99993778

IUPAC(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
SMILESCOc1cc([C@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc2c1OCCO2
InChIInChI=1S/C18H19NO7/c1-9-5-12(20)16(22)17(26-9)11(8-15(19)21)10-6-13(23-2)18-14(7-10)24-3-4-25-18/h5-7,11,22H,3-4,8H2,1-2H3,(H2,19,21)/t11-/m0/s1
InChIKeyCNLKOZAQIVYPEN-NSHDSACASA-N
MW361.35 g/mol
LogP1.44
Rot. Bonds5

About (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide

(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide (PubChem CID 99993778) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
PubChem CID99993778
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
SMILESCOc1cc([C@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc2c1OCCO2
InChIInChI=1S/C18H19NO7/c1-9-5-12(20)16(22)17(26-9)11(8-15(19)21)10-6-13(23-2)18-14(7-10)24-3-4-25-18/h5-7,11,22H,3-4,8H2,1-2H3,(H2,19,21)/t11-/m0/s1
InChIKeyCNLKOZAQIVYPEN-NSHDSACASA-N
XLogP1.44
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide 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 (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
The IUPAC name of (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide (CID 99993778) is (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide.
What is the SMILES notation for (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
The canonical SMILES for (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide is COc1cc([C@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc2c1OCCO2.
What is the InChIKey of (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
The InChIKey is CNLKOZAQIVYPEN-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO7/c1-9-5-12(20)16(22)17(26-9)11(8-15(19)21)10-6-13(23-2)18-14(7-10)24-3-4-25-18/h5-7,11,22H,3-4,8H2,1-2H3,(H2,19,21)/t11-/m0/s1.
What are the key properties of (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide has a molecular weight of 361.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide is sourced from PubChem (CID 99993778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).