(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C16H12O7 — CID 70691610

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(=O)c(O)co1
InChIInChI=1S/C16H12O7/c17-12-6-11(20-8-13(12)18)7-21-16(19)4-2-10-1-3-14-15(5-10)23-9-22-14/h1-6,8,18H,7,9H2/b4-2+
InChIKeyMQIRDWDCKACDRZ-DUXPYHPUSA-N
MW316.27 g/mol
LogP1.83
Rot. Bonds4

About (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 70691610) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID70691610
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(=O)c(O)co1
InChIInChI=1S/C16H12O7/c17-12-6-11(20-8-13(12)18)7-21-16(19)4-2-10-1-3-14-15(5-10)23-9-22-14/h1-6,8,18H,7,9H2/b4-2+
InChIKeyMQIRDWDCKACDRZ-DUXPYHPUSA-N
XLogP1.83
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.83
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-dimethoxyphenyl)prop-2-enoate
CID 162668691
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(4-bromo-2-fluorophenyl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705052
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 32775074
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
CID 155606414
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780663
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 70691610) is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(=O)c(O)co1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is MQIRDWDCKACDRZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H12O7/c17-12-6-11(20-8-13(12)18)7-21-16(19)4-2-10-1-3-14-15(5-10)23-9-22-14/h1-6,8,18H,7,9H2/b4-2+.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 316.27 g/mol, XLogP of 1.83, 4 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-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 70691610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).