[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate

C24H44O7 — CID 74000395

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h9-10,19,21-25,27-29H,2-8,11-18H2,1H3
InChIKeyLUXUAZKGQZPOBZ-UHFFFAOYSA-N
MW444.61 g/mol
LogP3.37
Rot. Bonds17

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate (PubChem CID 74000395) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
PubChem CID74000395
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h9-10,19,21-25,27-29H,2-8,11-18H2,1H3
InChIKeyLUXUAZKGQZPOBZ-UHFFFAOYSA-N
XLogP3.37
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate
CID 141382394
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[(2S)-2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 53483073
[1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate
CID 162837123
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
CID 164500655
[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138209108
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134765794

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate (CID 74000395) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate?
The InChIKey is LUXUAZKGQZPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h9-10,19,21-25,27-29H,2-8,11-18H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate has a molecular weight of 444.61 g/mol, XLogP of 3.37, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate is sourced from PubChem (CID 74000395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).