methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate

C24H40O7 — CID 166938150

IUPACmethyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate
SMILESCOC(=O)C[C@@]1([C@@H](C)OCC(C)CC[C@]2(C(=O)C(C)(C)C)CC(=O)O2)CCC(C)(C)O1
InChIInChI=1S/C24H40O7/c1-16(9-10-24(14-19(26)30-24)20(27)21(3,4)5)15-29-17(2)23(13-18(25)28-8)12-11-22(6,7)31-23/h16-17H,9-15H2,1-8H3/t16?,17-,23-,24-/m1/s1
InChIKeyDJFBCHISQXWWPV-YSXOAQMASA-N
MW440.58 g/mol
LogP4.00
Rot. Bonds10

About methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate

methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate (PubChem CID 166938150) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate
PubChem CID166938150
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Namemethyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate
SMILESCOC(=O)C[C@@]1([C@@H](C)OCC(C)CC[C@]2(C(=O)C(C)(C)C)CC(=O)O2)CCC(C)(C)O1
InChIInChI=1S/C24H40O7/c1-16(9-10-24(14-19(26)30-24)20(27)21(3,4)5)15-29-17(2)23(13-18(25)28-8)12-11-22(6,7)31-23/h16-17H,9-15H2,1-8H3/t16?,17-,23-,24-/m1/s1
InChIKeyDJFBCHISQXWWPV-YSXOAQMASA-N
XLogP4.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate (CID 166938150) is methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate is COC(=O)C[C@@]1([C@@H](C)OCC(C)CC[C@]2(C(=O)C(C)(C)C)CC(=O)O2)CCC(C)(C)O1.
What is the InChIKey of methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate?
The InChIKey is DJFBCHISQXWWPV-YSXOAQMASA-N. The full InChI is InChI=1S/C24H40O7/c1-16(9-10-24(14-19(26)30-24)20(27)21(3,4)5)15-29-17(2)23(13-18(25)28-8)12-11-22(6,7)31-23/h16-17H,9-15H2,1-8H3/t16?,17-,23-,24-/m1/s1.
What are the key properties of methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate?
methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate has a molecular weight of 440.58 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-[(1R)-1-[4-[(2R)-2-(2,2-dimethylpropanoyl)-4-oxooxetan-2-yl]-2-methylbutoxy]ethyl]-5,5-dimethyloxolan-2-yl]acetate is sourced from PubChem (CID 166938150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).