(9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one

C30H52O12 — CID 176548652

IUPAC(9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)[C@]1(O)[C@H](O)[C@@H](CO)O[C@H](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)30(39)25(36)22(19-32)40-28(27(30)38)42-29(20-33)26(37)24(35)21(18-31)41-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6+,10-9+/t21-,22-,24-,25-,26+,27+,28-,29?,30+/m1/s1
InChIKeyYNCLWVQSJJQBNO-IEGYETMDSA-N
MW604.73 g/mol
LogP0.36
Rot. Bonds20

About (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one

(9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one (PubChem CID 176548652) has the molecular formula C30H52O12 and a molecular weight of 604.73 g/mol. Its IUPAC name is (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one.

Molecular Properties

Compound Name(9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one
PubChem CID176548652
Molecular FormulaC30H52O12
Molecular Weight604.73 g/mol
Exact Mass604.35
IUPAC Name(9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)[C@]1(O)[C@H](O)[C@@H](CO)O[C@H](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)30(39)25(36)22(19-32)40-28(27(30)38)42-29(20-33)26(37)24(35)21(18-31)41-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6+,10-9+/t21-,22-,24-,25-,26+,27+,28-,29?,30+/m1/s1
InChIKeyYNCLWVQSJJQBNO-IEGYETMDSA-N
XLogP0.36
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 50.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one?
The IUPAC name of (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one (CID 176548652) is (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one.
What is the SMILES notation for (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one?
The canonical SMILES for (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one is CCCCC/C=C/C/C=C/CCCCCCCC(=O)[C@]1(O)[C@H](O)[C@@H](CO)O[C@H](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one?
The InChIKey is YNCLWVQSJJQBNO-IEGYETMDSA-N. The full InChI is InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)30(39)25(36)22(19-32)40-28(27(30)38)42-29(20-33)26(37)24(35)21(18-31)41-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6+,10-9+/t21-,22-,24-,25-,26+,27+,28-,29?,30+/m1/s1.
What are the key properties of (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one?
(9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one has a molecular weight of 604.73 g/mol, XLogP of 0.36, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-1-[(2R,3R,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]octadeca-9,12-dien-1-one is sourced from PubChem (CID 176548652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).