(3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one

C21H30O3 — CID 163015069

IUPAC(3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCC=CC=CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C21H30O3/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/h3,6-9,18-20,22H,1,4-5,12-17H2,2H3/t18-,19+,20+/m1/s1
InChIKeyCJMUGJLGEQOFLP-AABGKKOBSA-N
MW330.47 g/mol
LogP4.33
Rot. Bonds10

About (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one

(3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 163015069) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID163015069
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCC=CC=CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C21H30O3/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/h3,6-9,18-20,22H,1,4-5,12-17H2,2H3/t18-,19+,20+/m1/s1
InChIKeyCJMUGJLGEQOFLP-AABGKKOBSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.33
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one (CID 163015069) is (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one is C=CCCC=CC=CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is CJMUGJLGEQOFLP-AABGKKOBSA-N. The full InChI is InChI=1S/C21H30O3/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/h3,6-9,18-20,22H,1,4-5,12-17H2,2H3/t18-,19+,20+/m1/s1.
What are the key properties of (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one?
(3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 330.47 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 163015069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).