(3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one

C21H26O3 — CID 44606075

IUPAC(3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one
SMILESC=CCCC#CC#CC#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C21H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(18-22)24-21(19)23/h2,19-20,22H,1,3-4,11-18H2/t19-,20+/m1/s1
InChIKeyPNMPARWIIBHFCP-UXHICEINSA-N
MW326.44 g/mol
LogP3.23
Rot. Bonds9

About (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one

(3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one (PubChem CID 44606075) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one
PubChem CID44606075
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one
SMILESC=CCCC#CC#CC#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C21H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(18-22)24-21(19)23/h2,19-20,22H,1,3-4,11-18H2/t19-,20+/m1/s1
InChIKeyPNMPARWIIBHFCP-UXHICEINSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.23
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,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one (CID 44606075) is (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one is C=CCCC#CC#CC#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is PNMPARWIIBHFCP-UXHICEINSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(18-22)24-21(19)23/h2,19-20,22H,1,3-4,11-18H2/t19-,20+/m1/s1.
What are the key properties of (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one?
(3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 326.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-hexadec-15-en-7,9,11-triynyl-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 44606075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).