(3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one

C27H42O3 — CID 46919679

IUPAC(3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCCCC/C=C\C#CC#CCCCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(24-28)30-27(25)29/h5-6,25-26,28H,2-4,11-24H2,1H3/b6-5-/t25-,26-/m0/s1
InChIKeyUDGGEZMSHCWKLF-FFBRGDFHSA-N
MW414.63 g/mol
LogP6.34
Rot. Bonds16

About (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one

(3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one (PubChem CID 46919679) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one
PubChem CID46919679
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCCCC/C=C\C#CC#CCCCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(24-28)30-27(25)29/h5-6,25-26,28H,2-4,11-24H2,1H3/b6-5-/t25-,26-/m0/s1
InChIKeyUDGGEZMSHCWKLF-FFBRGDFHSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one (CID 46919679) is (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one is CCCC/C=C\C#CC#CCCCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is UDGGEZMSHCWKLF-FFBRGDFHSA-N. The full InChI is InChI=1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(24-28)30-27(25)29/h5-6,25-26,28H,2-4,11-24H2,1H3/b6-5-/t25-,26-/m0/s1.
What are the key properties of (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one?
(3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 414.63 g/mol, XLogP of 6.34, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(Z)-docos-17-en-13,15-diynyl]-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 46919679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).