(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one

C26H41NO3 — CID 10982596

IUPAC(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H]1NC(=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(30-26(28)27-24)22-29-21-23-18-15-14-16-19-23/h14-20,24-25H,2-13,21-22H2,1H3,(H,27,28)/b20-17+/t24-,25+/m0/s1
InChIKeyOLTKSLLPIHWQIV-PNIUMYDHSA-N
MW415.62 g/mol
LogP6.94
Rot. Bonds17

About (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one

(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 10982596) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
PubChem CID10982596
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H]1NC(=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(30-26(28)27-24)22-29-21-23-18-15-14-16-19-23/h14-20,24-25H,2-13,21-22H2,1H3,(H,27,28)/b20-17+/t24-,25+/m0/s1
InChIKeyOLTKSLLPIHWQIV-PNIUMYDHSA-N
XLogP6.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.94
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'}

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Related Compounds

(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
CID 10926798
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
(4S,5S)-5-ethyl-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11791160
(4S,5S)-5-(2-hydroxyethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11128759
[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene
CID 57274536
(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 101424110
(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 101055694
(2R,3S,4R,5R,6R)-2-[(Z)-hex-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482911

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one (CID 10982596) is (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H]1NC(=O)O[C@@H]1COCc1ccccc1.
What is the InChIKey of (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is OLTKSLLPIHWQIV-PNIUMYDHSA-N. The full InChI is InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(30-26(28)27-24)22-29-21-23-18-15-14-16-19-23/h14-20,24-25H,2-13,21-22H2,1H3,(H,27,28)/b20-17+/t24-,25+/m0/s1.
What are the key properties of (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one?
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 415.62 g/mol, XLogP of 6.94, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 10982596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).