[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate

C42H76O7 — CID 22833309

IUPAC[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-,38+,41+,42+/m0/s1
InChIKeyTTZKGYULRVDFJJ-GIVMLJSASA-N
MW693.06 g/mol
LogP10.64
Rot. Bonds34

About [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate

[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate (PubChem CID 22833309) has the molecular formula C42H76O7 and a molecular weight of 693.06 g/mol. Its IUPAC name is [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate
PubChem CID22833309
Molecular FormulaC42H76O7
Molecular Weight693.06 g/mol
Exact Mass692.56
IUPAC Name[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-,38+,41+,42+/m0/s1
InChIKeyTTZKGYULRVDFJJ-GIVMLJSASA-N
XLogP10.64
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.06
LogP ≤ 510.64
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate (CID 22833309) is [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate?
The InChIKey is TTZKGYULRVDFJJ-GIVMLJSASA-N. The full InChI is InChI=1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-,38+,41+,42+/m0/s1.
What are the key properties of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate?
[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate has a molecular weight of 693.06 g/mol, XLogP of 10.64, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 22833309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).