(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one

C32H44O3 — CID 71546611

IUPAC(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](COCc2ccccc2)OC1=O
InChIInChI=1S/C32H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-26-31(35-32(30)33)28-34-27-29-23-20-19-21-24-29/h5-6,19-21,23-24,30-31H,2-4,11-18,22,25-28H2,1H3/b6-5+/t30-,31-/m0/s1
InChIKeyPWOLIWRVYRWRRD-AQJXYHTPSA-N
MW476.70 g/mol
LogP7.79
Rot. Bonds17

About (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one

(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 71546611) has the molecular formula C32H44O3 and a molecular weight of 476.70 g/mol. Its IUPAC name is (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID71546611
Molecular FormulaC32H44O3
Molecular Weight476.70 g/mol
Exact Mass476.33
IUPAC Name(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](COCc2ccccc2)OC1=O
InChIInChI=1S/C32H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-26-31(35-32(30)33)28-34-27-29-23-20-19-21-24-29/h5-6,19-21,23-24,30-31H,2-4,11-18,22,25-28H2,1H3/b6-5+/t30-,31-/m0/s1
InChIKeyPWOLIWRVYRWRRD-AQJXYHTPSA-N
XLogP7.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 57.79
H-Bond Donors ≤ 50
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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Related Compounds

(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
3-benzyl-5-(ethoxymethyl)oxolan-2-one
CID 12815720
3-phenylmethoxy-5-undecyloxolan-2-one
CID 140613316
(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one
CID 162932063
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
(3S,5S)-3-(methoxymethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 10858400
5-(phenylmethoxymethyl)-3-undecyl-1,3-oxazolidin-2-one
CID 2793780
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
CID 10990947
hexadec-11-ynoxymethylbenzene
CID 134976298
icos-13-ynoxymethylbenzene
CID 134976299
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one (CID 71546611) is (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one is CCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](COCc2ccccc2)OC1=O.
What is the InChIKey of (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is PWOLIWRVYRWRRD-AQJXYHTPSA-N. The full InChI is InChI=1S/C32H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-26-31(35-32(30)33)28-34-27-29-23-20-19-21-24-29/h5-6,19-21,23-24,30-31H,2-4,11-18,22,25-28H2,1H3/b6-5+/t30-,31-/m0/s1.
What are the key properties of (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one?
(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 476.70 g/mol, XLogP of 7.79, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 71546611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).