[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C15H16O7 — CID 102251684

IUPAC[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2OC(=O)C[C@@H]2O)ccc1O
InChIInChI=1S/C15H16O7/c1-20-12-6-9(2-4-10(12)16)3-5-14(18)21-8-13-11(17)7-15(19)22-13/h2-6,11,13,16-17H,7-8H2,1H3/b5-3+/t11-,13+/m0/s1
InChIKeyXRIDGQVLGQMCMX-OLEFQQMKSA-N
MW308.29 g/mol
LogP0.63
Rot. Bonds5

About [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 102251684) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID102251684
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2OC(=O)C[C@@H]2O)ccc1O
InChIInChI=1S/C15H16O7/c1-20-12-6-9(2-4-10(12)16)3-5-14(18)21-8-13-11(17)7-15(19)22-13/h2-6,11,13,16-17H,7-8H2,1H3/b5-3+/t11-,13+/m0/s1
InChIKeyXRIDGQVLGQMCMX-OLEFQQMKSA-N
XLogP0.63
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[3,4-dihydroxy-5-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163147559
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162919605
(5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 75025448
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 102251684) is [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@H]2OC(=O)C[C@@H]2O)ccc1O.
What is the InChIKey of [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is XRIDGQVLGQMCMX-OLEFQQMKSA-N. The full InChI is InChI=1S/C15H16O7/c1-20-12-6-9(2-4-10(12)16)3-5-14(18)21-8-13-11(17)7-15(19)22-13/h2-6,11,13,16-17H,7-8H2,1H3/b5-3+/t11-,13+/m0/s1.
What are the key properties of [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 308.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102251684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).