(Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid

C27H44O12 — CID 88693986

IUPAC(Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCC(OC(C)=O)(OC(C)=O)C(OC(C)=O)(C(=O)O)C(=O)C(O)CO
InChIInChI=1S/C27H44O12/c1-5-6-7-12-15-22(32)16-13-10-8-9-11-14-17-26(37-19(2)29,38-20(3)30)27(25(35)36,39-21(4)31)24(34)23(33)18-28/h10,13,22-23,28,32-33H,5-9,11-12,14-18H2,1-4H3,(H,35,36)/b13-10-/t22-,23?,27?/m1/s1
InChIKeyRFLIFWSNFNCASF-UPGQZALZSA-N
MW560.64 g/mol
LogP2.35
Rot. Bonds21

About (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid

(Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid (PubChem CID 88693986) has the molecular formula C27H44O12 and a molecular weight of 560.64 g/mol. Its IUPAC name is (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid
PubChem CID88693986
Molecular FormulaC27H44O12
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name(Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCC(OC(C)=O)(OC(C)=O)C(OC(C)=O)(C(=O)O)C(=O)C(O)CO
InChIInChI=1S/C27H44O12/c1-5-6-7-12-15-22(32)16-13-10-8-9-11-14-17-26(37-19(2)29,38-20(3)30)27(25(35)36,39-21(4)31)24(34)23(33)18-28/h10,13,22-23,28,32-33H,5-9,11-12,14-18H2,1-4H3,(H,35,36)/b13-10-/t22-,23?,27?/m1/s1
InChIKeyRFLIFWSNFNCASF-UPGQZALZSA-N
XLogP2.35
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid (CID 88693986) is (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid is CCCCCC[C@@H](O)C/C=C\CCCCCC(OC(C)=O)(OC(C)=O)C(OC(C)=O)(C(=O)O)C(=O)C(O)CO.
What is the InChIKey of (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid?
The InChIKey is RFLIFWSNFNCASF-UPGQZALZSA-N. The full InChI is InChI=1S/C27H44O12/c1-5-6-7-12-15-22(32)16-13-10-8-9-11-14-17-26(37-19(2)29,38-20(3)30)27(25(35)36,39-21(4)31)24(34)23(33)18-28/h10,13,22-23,28,32-33H,5-9,11-12,14-18H2,1-4H3,(H,35,36)/b13-10-/t22-,23?,27?/m1/s1.
What are the key properties of (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid?
(Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid has a molecular weight of 560.64 g/mol, XLogP of 2.35, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-2,3,3-triacetyloxy-2-(2,3-dihydroxypropanoyl)-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 88693986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).