[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate

C14H22O8 — CID 162885451

IUPAC[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate
SMILESC/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H](CO)[C@@H](O)C(=O)OC
InChIInChI=1S/C14H22O8/c1-3-4-10(16)11(17)5-6-12(18)22-8-9(7-15)13(19)14(20)21-2/h3-6,9-11,13,15-17,19H,7-8H2,1-2H3/b4-3+,6-5+/t9-,10+,11+,13-/m1/s1
InChIKeyOOPWNLISSIKRHD-WFRNYVPISA-N
MW318.32 g/mol
LogP-1.47
Rot. Bonds9

About [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate

[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate (PubChem CID 162885451) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate.

Molecular Properties

Compound Name[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate
PubChem CID162885451
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate
SMILESC/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H](CO)[C@@H](O)C(=O)OC
InChIInChI=1S/C14H22O8/c1-3-4-10(16)11(17)5-6-12(18)22-8-9(7-15)13(19)14(20)21-2/h3-6,9-11,13,15-17,19H,7-8H2,1-2H3/b4-3+,6-5+/t9-,10+,11+,13-/m1/s1
InChIKeyOOPWNLISSIKRHD-WFRNYVPISA-N
XLogP-1.47
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
The IUPAC name of [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate (CID 162885451) is [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate.
What is the SMILES notation for [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
The canonical SMILES for [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate is C/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H](CO)[C@@H](O)C(=O)OC.
What is the InChIKey of [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
The InChIKey is OOPWNLISSIKRHD-WFRNYVPISA-N. The full InChI is InChI=1S/C14H22O8/c1-3-4-10(16)11(17)5-6-12(18)22-8-9(7-15)13(19)14(20)21-2/h3-6,9-11,13,15-17,19H,7-8H2,1-2H3/b4-3+,6-5+/t9-,10+,11+,13-/m1/s1.
What are the key properties of [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate has a molecular weight of 318.32 g/mol, XLogP of -1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate is sourced from PubChem (CID 162885451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).