[(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate

C13H18O7 — CID 11300645

IUPAC[(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (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]1COC(=O)[C@H]1O
InChIInChI=1S/C13H18O7/c1-2-3-9(14)10(15)4-5-11(16)19-6-8-7-20-13(18)12(8)17/h2-5,8-10,12,14-15,17H,6-7H2,1H3/b3-2+,5-4+/t8-,9+,10+,12+/m1/s1
InChIKeyJHQCSIROSIRYBV-AQFCBUDASA-N
MW286.28 g/mol
LogP-1.08
Rot. Bonds6

About [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate

[(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate (PubChem CID 11300645) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate
PubChem CID11300645
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (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]1COC(=O)[C@H]1O
InChIInChI=1S/C13H18O7/c1-2-3-9(14)10(15)4-5-11(16)19-6-8-7-20-13(18)12(8)17/h2-5,8-10,12,14-15,17H,6-7H2,1H3/b3-2+,5-4+/t8-,9+,10+,12+/m1/s1
InChIKeyJHQCSIROSIRYBV-AQFCBUDASA-N
XLogP-1.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
The IUPAC name of [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate (CID 11300645) is [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate.
What is the SMILES notation for [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
The canonical SMILES for [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (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]1COC(=O)[C@H]1O.
What is the InChIKey of [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
The InChIKey is JHQCSIROSIRYBV-AQFCBUDASA-N. The full InChI is InChI=1S/C13H18O7/c1-2-3-9(14)10(15)4-5-11(16)19-6-8-7-20-13(18)12(8)17/h2-5,8-10,12,14-15,17H,6-7H2,1H3/b3-2+,5-4+/t8-,9+,10+,12+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate?
[(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate has a molecular weight of 286.28 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate is sourced from PubChem (CID 11300645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).