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

C15H12O6 — CID 138857538

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(O)c1)OCc1cc(=O)c(O)co1
InChIInChI=1S/C15H12O6/c16-11-3-1-2-10(6-11)4-5-15(19)21-8-12-7-13(17)14(18)9-20-12/h1-7,9,16,18H,8H2/b5-4+
InChIKeyKKFPWPQWXLVOHF-SNAWJCMRSA-N
MW288.26 g/mol
LogP1.81
Rot. Bonds4

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

(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate (PubChem CID 138857538) has the molecular formula C15H12O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
PubChem CID138857538
Molecular FormulaC15H12O6
Molecular Weight288.26 g/mol
Exact Mass288.06
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(O)c1)OCc1cc(=O)c(O)co1
InChIInChI=1S/C15H12O6/c16-11-3-1-2-10(6-11)4-5-15(19)21-8-12-7-13(17)14(18)9-20-12/h1-7,9,16,18H,8H2/b5-4+
InChIKeyKKFPWPQWXLVOHF-SNAWJCMRSA-N
XLogP1.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162668691
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
CID 155606414
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
CID 2797782
furan-2-ylmethyl 3-naphthalen-2-ylprop-2-enoate
CID 801603
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663087
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
(E)-3-(3-hydroxyphenyl)prop-2-enethioamide
CID 82668662

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate (CID 138857538) is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1cccc(O)c1)OCc1cc(=O)c(O)co1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
The InChIKey is KKFPWPQWXLVOHF-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H12O6/c16-11-3-1-2-10(6-11)4-5-15(19)21-8-12-7-13(17)14(18)9-20-12/h1-7,9,16,18H,8H2/b5-4+.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate has a molecular weight of 288.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 138857538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).