(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate

C18H18O8 — CID 155606414

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(=O)c(O)co2)cc(CO)c1CO
InChIInChI=1S/C18H18O8/c1-24-17-5-11(4-12(7-19)14(17)8-20)2-3-18(23)26-9-13-6-15(21)16(22)10-25-13/h2-6,10,19-20,22H,7-9H2,1H3/b3-2+
InChIKeyHVBJGIKGBBEANX-NSCUHMNNSA-N
MW362.33 g/mol
LogP1.10
Rot. Bonds7

About (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate

(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate (PubChem CID 155606414) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
PubChem CID155606414
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(=O)c(O)co2)cc(CO)c1CO
InChIInChI=1S/C18H18O8/c1-24-17-5-11(4-12(7-19)14(17)8-20)2-3-18(23)26-9-13-6-15(21)16(22)10-25-13/h2-6,10,19-20,22H,7-9H2,1H3/b3-2+
InChIKeyHVBJGIKGBBEANX-NSCUHMNNSA-N
XLogP1.10
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-hydroxyphenyl)prop-2-enoate
CID 138857538
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 123340958
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate (CID 155606414) is (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2cc(=O)c(O)co2)cc(CO)c1CO.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate?
The InChIKey is HVBJGIKGBBEANX-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H18O8/c1-24-17-5-11(4-12(7-19)14(17)8-20)2-3-18(23)26-9-13-6-15(21)16(22)10-25-13/h2-6,10,19-20,22H,7-9H2,1H3/b3-2+.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate?
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate has a molecular weight of 362.33 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 155606414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).