methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid

C37H67O9P — CID 129023765

IUPACmethyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid
SMILESCP(O)CCC(CC1CO1)C(=O)OC(C)(C)C(C)(C)CCCCC(=O)OC(C)(C)C(C)(C)CCCC(CC1CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H67O9P/c1-33(2,3)45-31(39)26(22-28-24-42-28)16-15-20-35(6,7)36(8,9)44-30(38)17-13-14-19-34(4,5)37(10,11)46-32(40)27(18-21-47(12)41)23-29-25-43-29/h26-29,41H,13-25H2,1-12H3
InChIKeyBOVQCRAFQNAJGR-UHFFFAOYSA-N
MW686.91 g/mol
LogP7.97
Rot. Bonds22

About methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid

methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid (PubChem CID 129023765) has the molecular formula C37H67O9P and a molecular weight of 686.91 g/mol. Its IUPAC name is methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid.

Molecular Properties

Compound Namemethyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid
PubChem CID129023765
Molecular FormulaC37H67O9P
Molecular Weight686.91 g/mol
Exact Mass686.45
IUPAC Namemethyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid
SMILESCP(O)CCC(CC1CO1)C(=O)OC(C)(C)C(C)(C)CCCCC(=O)OC(C)(C)C(C)(C)CCCC(CC1CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H67O9P/c1-33(2,3)45-31(39)26(22-28-24-42-28)16-15-20-35(6,7)36(8,9)44-30(38)17-13-14-19-34(4,5)37(10,11)46-32(40)27(18-21-47(12)41)23-29-25-43-29/h26-29,41H,13-25H2,1-12H3
InChIKeyBOVQCRAFQNAJGR-UHFFFAOYSA-N
XLogP7.97
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
10,10-dimethyl-2-(oxiran-2-ylmethyl)undecanoic acid
CID 162063224
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate
CID 157120920
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
CID 158336226
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654

Frequently Asked Questions

What is the IUPAC name of methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid?
The IUPAC name of methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid (CID 129023765) is methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid.
What is the SMILES notation for methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid?
The canonical SMILES for methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid is CP(O)CCC(CC1CO1)C(=O)OC(C)(C)C(C)(C)CCCCC(=O)OC(C)(C)C(C)(C)CCCC(CC1CO1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid?
The InChIKey is BOVQCRAFQNAJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67O9P/c1-33(2,3)45-31(39)26(22-28-24-42-28)16-15-20-35(6,7)36(8,9)44-30(38)17-13-14-19-34(4,5)37(10,11)46-32(40)27(18-21-47(12)41)23-29-25-43-29/h26-29,41H,13-25H2,1-12H3.
What are the key properties of methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid?
methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid has a molecular weight of 686.91 g/mol, XLogP of 7.97, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid is sourced from PubChem (CID 129023765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).