(3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one

C21H24O3 — CID 46879782

IUPAC(3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one
SMILESC=CCCC#CC#CC#C/C=C/CCCC[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C21H24O3/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/h2,11-12,19-20,22H,1,3-4,13-18H2/b12-11+/t19-,20+/m1/s1
InChIKeySIHBCONZMCURTQ-UBGMWTFPSA-N
MW324.42 g/mol
LogP3.00
Rot. Bonds8

About (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one

(3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one (PubChem CID 46879782) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one
PubChem CID46879782
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one
SMILESC=CCCC#CC#CC#C/C=C/CCCC[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C21H24O3/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/h2,11-12,19-20,22H,1,3-4,13-18H2/b12-11+/t19-,20+/m1/s1
InChIKeySIHBCONZMCURTQ-UBGMWTFPSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.00
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-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one (CID 46879782) is (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one is C=CCCC#CC#CC#C/C=C/CCCC[C@@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is SIHBCONZMCURTQ-UBGMWTFPSA-N. The full InChI is InChI=1S/C21H24O3/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/h2,11-12,19-20,22H,1,3-4,13-18H2/b12-11+/t19-,20+/m1/s1.
What are the key properties of (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one?
(3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 324.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 46879782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).