1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate

C22H38O7 — CID 20649585

IUPAC1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate
SMILESCCC(C)CC(C)(CC(C)(CC(C)(C)OC(C)=O)C(=O)OC)C(=O)OCC1CO1
InChIInChI=1S/C22H38O7/c1-9-15(2)10-21(6,19(25)28-12-17-11-27-17)14-22(7,18(24)26-8)13-20(4,5)29-16(3)23/h15,17H,9-14H2,1-8H3
InChIKeyUVFSYITXNWCWDN-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.67
Rot. Bonds12

About 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate

1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate (PubChem CID 20649585) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate
PubChem CID20649585
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate
SMILESCCC(C)CC(C)(CC(C)(CC(C)(C)OC(C)=O)C(=O)OC)C(=O)OCC1CO1
InChIInChI=1S/C22H38O7/c1-9-15(2)10-21(6,19(25)28-12-17-11-27-17)14-22(7,18(24)26-8)13-20(4,5)29-16(3)23/h15,17H,9-14H2,1-8H3
InChIKeyUVFSYITXNWCWDN-UHFFFAOYSA-N
XLogP3.67
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate?
The IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate (CID 20649585) is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate is CCC(C)CC(C)(CC(C)(CC(C)(C)OC(C)=O)C(=O)OC)C(=O)OCC1CO1.
What is the InChIKey of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate?
The InChIKey is UVFSYITXNWCWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-9-15(2)10-21(6,19(25)28-12-17-11-27-17)14-22(7,18(24)26-8)13-20(4,5)29-16(3)23/h15,17H,9-14H2,1-8H3.
What are the key properties of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate?
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate has a molecular weight of 414.54 g/mol, XLogP of 3.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-acetyloxy-2-methylpropyl)-2,4-dimethyl-4-(2-methylbutyl)pentanedioate is sourced from PubChem (CID 20649585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).