2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid

C29H52O10 — CID 57051583

IUPAC2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid
SMILESCCCCCCCCCCCCCC=CCC(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)CCC(C(=O)O)C(=O)O
InChIInChI=1S/C29H52O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)38-28-29(37,19-18-22(26(33)34)27(35)36)25(32)24(31)23(20-30)39-28/h15-16,21-25,28,30-32,37H,3-14,17-20H2,1-2H3,(H,33,34)(H,35,36)/t21?,23-,24+,25+,28-,29-/m1/s1
InChIKeySEQKVHRPRCLVIA-UQBSQXRISA-N
MW560.73 g/mol
LogP3.77
Rot. Bonds22

About 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid

2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid (PubChem CID 57051583) has the molecular formula C29H52O10 and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid
PubChem CID57051583
Molecular FormulaC29H52O10
Molecular Weight560.73 g/mol
Exact Mass560.36
IUPAC Name2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid
SMILESCCCCCCCCCCCCCC=CCC(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)CCC(C(=O)O)C(=O)O
InChIInChI=1S/C29H52O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)38-28-29(37,19-18-22(26(33)34)27(35)36)25(32)24(31)23(20-30)39-28/h15-16,21-25,28,30-32,37H,3-14,17-20H2,1-2H3,(H,33,34)(H,35,36)/t21?,23-,24+,25+,28-,29-/m1/s1
InChIKeySEQKVHRPRCLVIA-UQBSQXRISA-N
XLogP3.77
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid?
The IUPAC name of 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid (CID 57051583) is 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid.
What is the SMILES notation for 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid?
The canonical SMILES for 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid is CCCCCCCCCCCCCC=CCC(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)CCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid?
The InChIKey is SEQKVHRPRCLVIA-UQBSQXRISA-N. The full InChI is InChI=1S/C29H52O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)38-28-29(37,19-18-22(26(33)34)27(35)36)25(32)24(31)23(20-30)39-28/h15-16,21-25,28,30-32,37H,3-14,17-20H2,1-2H3,(H,33,34)(H,35,36)/t21?,23-,24+,25+,28-,29-/m1/s1.
What are the key properties of 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid?
2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid has a molecular weight of 560.73 g/mol, XLogP of 3.77, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid is sourced from PubChem (CID 57051583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).