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

C36H66O3 — CID 162937500

IUPAC(2R)-2-methyl-4-[15-[(2R,3R)-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-/m1/s1
InChIKeyCTPWCGDJUAALGJ-GJJQDPDKSA-N
MW546.92 g/mol
LogP11.57
Rot. Bonds29

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

(2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one (PubChem CID 162937500) has the molecular formula C36H66O3 and a molecular weight of 546.92 g/mol. Its IUPAC name is (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
PubChem CID162937500
Molecular FormulaC36H66O3
Molecular Weight546.92 g/mol
Exact Mass546.50
IUPAC Name(2R)-2-methyl-4-[15-[(2R,3R)-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-/m1/s1
InChIKeyCTPWCGDJUAALGJ-GJJQDPDKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
The IUPAC name of (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one (CID 162937500) is (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-methyl-4-[15-[(2R,3R)-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 (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
The InChIKey is CTPWCGDJUAALGJ-GJJQDPDKSA-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-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one?
(2R)-2-methyl-4-[15-[(2R,3R)-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 (2R)-2-methyl-4-[15-[(2R,3R)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one is sourced from PubChem (CID 162937500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).