oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate

C27H44O3 — CID 144685019

IUPACoxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate
SMILESCC(C(C)(C)C(CC(C)(C)C)c1ccccc1)C(C)(C(=O)OCC1CO1)C(C)(C)C
InChIInChI=1S/C27H44O3/c1-19(27(10,25(5,6)7)23(28)30-18-21-17-29-21)26(8,9)22(16-24(2,3)4)20-14-12-11-13-15-20/h11-15,19,21-22H,16-18H2,1-10H3
InChIKeySQKYYIPIDPIETQ-UHFFFAOYSA-N
MW416.65 g/mol
LogP6.86
Rot. Bonds8

About oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate

oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate (PubChem CID 144685019) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate
PubChem CID144685019
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Nameoxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate
SMILESCC(C(C)(C)C(CC(C)(C)C)c1ccccc1)C(C)(C(=O)OCC1CO1)C(C)(C)C
InChIInChI=1S/C27H44O3/c1-19(27(10,25(5,6)7)23(28)30-18-21-17-29-21)26(8,9)22(16-24(2,3)4)20-14-12-11-13-15-20/h11-15,19,21-22H,16-18H2,1-10H3
InChIKeySQKYYIPIDPIETQ-UHFFFAOYSA-N
XLogP6.86
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.86
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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Related Compounds

ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene
CID 90806094
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 71052698
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
CID 157264623
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
CID 123926439
oxiran-2-ylmethyl 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate
CID 58864080
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate?
The IUPAC name of oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate (CID 144685019) is oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate is CC(C(C)(C)C(CC(C)(C)C)c1ccccc1)C(C)(C(=O)OCC1CO1)C(C)(C)C.
What is the InChIKey of oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate?
The InChIKey is SQKYYIPIDPIETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-19(27(10,25(5,6)7)23(28)30-18-21-17-29-21)26(8,9)22(16-24(2,3)4)20-14-12-11-13-15-20/h11-15,19,21-22H,16-18H2,1-10H3.
What are the key properties of oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate?
oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate has a molecular weight of 416.65 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate is sourced from PubChem (CID 144685019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).