[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate

C22H42O3 — CID 162941072

IUPAC[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@]1(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C22H42O3/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-22(6)21(25-22)16-24-20(5)23/h17-19,21H,7-16H2,1-6H3/t18-,19-,21-,22-/m0/s1
InChIKeyJKDTUPIBGMGXAM-LGGPRVQUSA-N
MW354.58 g/mol
LogP6.15
Rot. Bonds14

About [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate

[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate (PubChem CID 162941072) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
PubChem CID162941072
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@]1(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C22H42O3/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-22(6)21(25-22)16-24-20(5)23/h17-19,21H,7-16H2,1-6H3/t18-,19-,21-,22-/m0/s1
InChIKeyJKDTUPIBGMGXAM-LGGPRVQUSA-N
XLogP6.15
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate (CID 162941072) is [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@]1(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate?
The InChIKey is JKDTUPIBGMGXAM-LGGPRVQUSA-N. The full InChI is InChI=1S/C22H42O3/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-22(6)21(25-22)16-24-20(5)23/h17-19,21H,7-16H2,1-6H3/t18-,19-,21-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate?
[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate has a molecular weight of 354.58 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate is sourced from PubChem (CID 162941072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).