(3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one

C20H36O4 — CID 163038543

IUPAC(3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one
SMILESCCCCCCCC/C=C\CCCCCC[C@@H]1C(=O)O[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3/b10-9-/t17-,18+,20+/m0/s1
InChIKeyVDUIQHBYJYLMJO-NZOFTYSSSA-N
MW340.50 g/mol
LogP4.49
Rot. Bonds14

About (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one

(3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one (PubChem CID 163038543) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one
PubChem CID163038543
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one
SMILESCCCCCCCC/C=C\CCCCCC[C@@H]1C(=O)O[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3/b10-9-/t17-,18+,20+/m0/s1
InChIKeyVDUIQHBYJYLMJO-NZOFTYSSSA-N
XLogP4.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one (CID 163038543) is (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one is CCCCCCCC/C=C\CCCCCC[C@@H]1C(=O)O[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one?
The InChIKey is VDUIQHBYJYLMJO-NZOFTYSSSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3/b10-9-/t17-,18+,20+/m0/s1.
What are the key properties of (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one?
(3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one has a molecular weight of 340.50 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-[(Z)-hexadec-7-enyl]-4,5-dihydroxyoxolan-2-one is sourced from PubChem (CID 163038543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).