[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate

C24H40O8 — CID 54075750

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H40O8/c1-2-3-4-11-14-18(25)15-12-9-7-5-6-8-10-13-16-20(27)31-17-19(26)23-21(28)22(29)24(30)32-23/h9,12,18-19,22-23,25-26,29H,2-8,10-11,13-17H2,1H3/t18-,19+,22?,23-/m1/s1
InChIKeyMJNPPHAKRXHTHX-VSOPNFGUSA-N
MW456.58 g/mol
LogP2.75
Rot. Bonds18

About [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 54075750) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate
PubChem CID54075750
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H40O8/c1-2-3-4-11-14-18(25)15-12-9-7-5-6-8-10-13-16-20(27)31-17-19(26)23-21(28)22(29)24(30)32-23/h9,12,18-19,22-23,25-26,29H,2-8,10-11,13-17H2,1H3/t18-,19+,22?,23-/m1/s1
InChIKeyMJNPPHAKRXHTHX-VSOPNFGUSA-N
XLogP2.75
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 52.75
H-Bond Donors ≤ 53
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 [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate (CID 54075750) is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is MJNPPHAKRXHTHX-VSOPNFGUSA-N. The full InChI is InChI=1S/C24H40O8/c1-2-3-4-11-14-18(25)15-12-9-7-5-6-8-10-13-16-20(27)31-17-19(26)23-21(28)22(29)24(30)32-23/h9,12,18-19,22-23,25-26,29H,2-8,10-11,13-17H2,1H3/t18-,19+,22?,23-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate?
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 456.58 g/mol, XLogP of 2.75, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 54075750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).