(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C17H16O7 — CID 162668691

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cc(=O)c(O)co2)cc1OC
InChIInChI=1S/C17H16O7/c1-21-15-5-3-11(7-16(15)22-2)4-6-17(20)24-9-12-8-13(18)14(19)10-23-12/h3-8,10,19H,9H2,1-2H3/b6-4+
InChIKeyGMVBSAVCQRHZBI-GQCTYLIASA-N
MW332.31 g/mol
LogP2.12
Rot. Bonds6

About (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 162668691) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID162668691
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cc(=O)c(O)co2)cc1OC
InChIInChI=1S/C17H16O7/c1-21-15-5-3-11(7-16(15)22-2)4-6-17(20)24-9-12-8-13(18)14(19)10-23-12/h3-8,10,19H,9H2,1-2H3/b6-4+
InChIKeyGMVBSAVCQRHZBI-GQCTYLIASA-N
XLogP2.12
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 138857538
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
CID 155606414
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766313
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 162668691) is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2cc(=O)c(O)co2)cc1OC.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GMVBSAVCQRHZBI-GQCTYLIASA-N. The full InChI is InChI=1S/C17H16O7/c1-21-15-5-3-11(7-16(15)22-2)4-6-17(20)24-9-12-8-13(18)14(19)10-23-12/h3-8,10,19H,9H2,1-2H3/b6-4+.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 332.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162668691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).