(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one

C36H66O3 — CID 101256892

IUPAC(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C36H66O3/c1-3-4-5-6-7-8-9-14-17-20-23-26-29-34-35(39-34)30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-33-31-32(2)38-36(33)37/h31-32,34-35H,3-30H2,1-2H3/t32-,34-,35+/m0/s1
InChIKeyCTPWCGDJUAALGJ-SEFMXRCBSA-N
MW546.92 g/mol
LogP11.57
Rot. Bonds29

About (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one

(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one (PubChem CID 101256892) has the molecular formula C36H66O3 and a molecular weight of 546.92 g/mol. Its IUPAC name is (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
PubChem CID101256892
Molecular FormulaC36H66O3
Molecular Weight546.92 g/mol
Exact Mass546.50
IUPAC Name(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C36H66O3/c1-3-4-5-6-7-8-9-14-17-20-23-26-29-34-35(39-34)30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-33-31-32(2)38-36(33)37/h31-32,34-35H,3-30H2,1-2H3/t32-,34-,35+/m0/s1
InChIKeyCTPWCGDJUAALGJ-SEFMXRCBSA-N
XLogP11.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[12-[(2R,3R)-3-[2-[(2R,3S)-3-[2-[(2R,3R)-3-decyloxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 162895039
(2S)-4-[(E)-16-[(2S,3S)-3-dodecyloxiran-2-yl]hexadec-13-enyl]-2-methyl-2H-furan-5-one
CID 154496528
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
CID 88860571
(2S)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one
CID 101036422
(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 52915941
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
CID 10770098
(2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 25015227
(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one (CID 101256892) is (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one is CCCCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
The InChIKey is CTPWCGDJUAALGJ-SEFMXRCBSA-N. The full InChI is InChI=1S/C36H66O3/c1-3-4-5-6-7-8-9-14-17-20-23-26-29-34-35(39-34)30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-33-31-32(2)38-36(33)37/h31-32,34-35H,3-30H2,1-2H3/t32-,34-,35+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one has a molecular weight of 546.92 g/mol, XLogP of 11.57, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one is sourced from PubChem (CID 101256892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).