1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one

C24H42O7 — CID 91396387

IUPAC1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)[C@]1(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24(30)22(28)21(27)19(18-25)31-23(24)29/h6-7,9-10,19,21-23,25,27-30H,2-5,8,11-18H2,1H3/t19-,21-,22+,23+,24-/m1/s1
InChIKeyCVGAOUMWLFPRCN-SAKKWRDPSA-N
MW442.59 g/mol
LogP2.53
Rot. Bonds16

About 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one

1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one (PubChem CID 91396387) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
PubChem CID91396387
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)[C@]1(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24(30)22(28)21(27)19(18-25)31-23(24)29/h6-7,9-10,19,21-23,25,27-30H,2-5,8,11-18H2,1H3/t19-,21-,22+,23+,24-/m1/s1
InChIKeyCVGAOUMWLFPRCN-SAKKWRDPSA-N
XLogP2.53
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.53
H-Bond Donors ≤ 55
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

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 23651388
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate
CID 67767713
N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
CID 141410246
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
hexacosa-17,20-dien-9-one
CID 163047379
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one?
The IUPAC name of 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one (CID 91396387) is 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one.
What is the SMILES notation for 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one?
The canonical SMILES for 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one is CCCCCC=CCC=CCCCCCCCC(=O)[C@]1(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one?
The InChIKey is CVGAOUMWLFPRCN-SAKKWRDPSA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24(30)22(28)21(27)19(18-25)31-23(24)29/h6-7,9-10,19,21-23,25,27-30H,2-5,8,11-18H2,1H3/t19-,21-,22+,23+,24-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one?
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one has a molecular weight of 442.59 g/mol, XLogP of 2.53, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one is sourced from PubChem (CID 91396387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).