(1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate

C13H16O8 — CID 139709315

IUPAC(1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CO)C(O)(OC(=O)C=C)C(=O)C(=C)C
InChIInChI=1S/C13H16O8/c1-5-9(15)20-12(18,7-14)13(19,11(17)8(3)4)21-10(16)6-2/h5-6,14,18-19H,1-3,7H2,4H3
InChIKeyAHRQIXNPHWEHRJ-UHFFFAOYSA-N
MW300.26 g/mol
LogP-1.04
Rot. Bonds8

About (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate

(1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate (PubChem CID 139709315) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
PubChem CID139709315
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name(1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CO)C(O)(OC(=O)C=C)C(=O)C(=C)C
InChIInChI=1S/C13H16O8/c1-5-9(15)20-12(18,7-14)13(19,11(17)8(3)4)21-10(16)6-2/h5-6,14,18-19H,1-3,7H2,4H3
InChIKeyAHRQIXNPHWEHRJ-UHFFFAOYSA-N
XLogP-1.04
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
CID 57260596
(2-Hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
CID 58965692
(1,2-Dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 88712972
(3-Hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate
CID 88772107
(2,3-Dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 138683493
(1,2,3-Trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
CID 139714981
(1,2,3-Trihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 139735101
(1,2,3-Trihydroxy-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 140257956
2-Hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid
CID 142727175
[2-Hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate
CID 154362646
[4-Hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol
CID 158214514
(2-Hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate
CID 171443325

Frequently Asked Questions

What is the IUPAC name of (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
The IUPAC name of (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate (CID 139709315) is (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate.
What is the SMILES notation for (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
The canonical SMILES for (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate is C=CC(=O)OC(O)(CO)C(O)(OC(=O)C=C)C(=O)C(=C)C.
What is the InChIKey of (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
The InChIKey is AHRQIXNPHWEHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-5-9(15)20-12(18,7-14)13(19,11(17)8(3)4)21-10(16)6-2/h5-6,14,18-19H,1-3,7H2,4H3.
What are the key properties of (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
(1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate has a molecular weight of 300.26 g/mol, XLogP of -1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate is sourced from PubChem (CID 139709315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).