ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane

C34H50O7 — CID 157264623

IUPACethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
SMILESCC.CCC(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC1CO1)c1ccccc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C23H34O5.C9H10O2.C2H6/c1-6-17(18-11-9-8-10-12-18)13-23(4,21(25)28-15-19-14-27-19)16-22(3,7-2)20(24)26-5;1-2-4-8(5-3-1)10-6-9-7-11-9;1-2/h8-12,17,19H,6-7,13-16H2,1-5H3;1-5,9H,6-7H2;1-2H3
InChIKeyAXVWBIIWIZDKFI-UHFFFAOYSA-N
MW570.77 g/mol
LogP6.99
Rot. Bonds14

About ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane

ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane (PubChem CID 157264623) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane.

Molecular Properties

Compound Nameethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
PubChem CID157264623
Molecular FormulaC34H50O7
Molecular Weight570.77 g/mol
Exact Mass570.36
IUPAC Nameethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
SMILESCC.CCC(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC1CO1)c1ccccc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C23H34O5.C9H10O2.C2H6/c1-6-17(18-11-9-8-10-12-18)13-23(4,21(25)28-15-19-14-27-19)16-22(3,7-2)20(24)26-5;1-2-4-8(5-3-1)10-6-9-7-11-9;1-2/h8-12,17,19H,6-7,13-16H2,1-5H3;1-5,9H,6-7H2;1-2H3
InChIKeyAXVWBIIWIZDKFI-UHFFFAOYSA-N
XLogP6.99
TPSA86.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
CID 158628224
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide
CID 163931588

Frequently Asked Questions

What is the IUPAC name of ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane?
The IUPAC name of ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane (CID 157264623) is ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane.
What is the SMILES notation for ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane?
The canonical SMILES for ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane is CC.CCC(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC1CO1)c1ccccc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane?
The InChIKey is AXVWBIIWIZDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5.C9H10O2.C2H6/c1-6-17(18-11-9-8-10-12-18)13-23(4,21(25)28-15-19-14-27-19)16-22(3,7-2)20(24)26-5;1-2-4-8(5-3-1)10-6-9-7-11-9;1-2/h8-12,17,19H,6-7,13-16H2,1-5H3;1-5,9H,6-7H2;1-2H3.
What are the key properties of ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane?
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane has a molecular weight of 570.77 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane is sourced from PubChem (CID 157264623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).