(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one

C21H28O3 — CID 11056552

IUPAC(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCC/C=C/C#CC#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,12-17H2,2H3/b7-6+/t18-,19+,20-/m0/s1
InChIKeyBWHZURYINQNHCL-RGOVZJGCSA-N
MW328.45 g/mol
LogP3.78
Rot. Bonds9

About (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one

(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one (PubChem CID 11056552) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
PubChem CID11056552
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCC/C=C/C#CC#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,12-17H2,2H3/b7-6+/t18-,19+,20-/m0/s1
InChIKeyBWHZURYINQNHCL-RGOVZJGCSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one (CID 11056552) is (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one is C=CCC/C=C/C#CC#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is BWHZURYINQNHCL-RGOVZJGCSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,12-17H2,2H3/b7-6+/t18-,19+,20-/m0/s1.
What are the key properties of (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one?
(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 328.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 11056552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).