1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate

C30H46O16 — CID 59340010

IUPAC1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate
SMILESCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OC)(COC(=O)CCCC(=O)OC)COC(=O)C(C)CCC(=O)OC
InChIInChI=1S/C30H46O16/c1-21(15-16-25(34)42-5)29(38)46-20-30(17-43-26(35)12-6-9-22(31)39-2,18-44-27(36)13-7-10-23(32)40-3)19-45-28(37)14-8-11-24(33)41-4/h21H,6-20H2,1-5H3
InChIKeyFTZCZAAASDGCRB-UHFFFAOYSA-N
MW662.68 g/mol
LogP1.76
Rot. Bonds24

About 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate

1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate (PubChem CID 59340010) has the molecular formula C30H46O16 and a molecular weight of 662.68 g/mol. Its IUPAC name is 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate
PubChem CID59340010
Molecular FormulaC30H46O16
Molecular Weight662.68 g/mol
Exact Mass662.28
IUPAC Name1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate
SMILESCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OC)(COC(=O)CCCC(=O)OC)COC(=O)C(C)CCC(=O)OC
InChIInChI=1S/C30H46O16/c1-21(15-16-25(34)42-5)29(38)46-20-30(17-43-26(35)12-6-9-22(31)39-2,18-44-27(36)13-7-10-23(32)40-3)19-45-28(37)14-8-11-24(33)41-4/h21H,6-20H2,1-5H3
InChIKeyFTZCZAAASDGCRB-UHFFFAOYSA-N
XLogP1.76
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate with MolForge

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Related Compounds

[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
dimethyl 2-methylnonanedioate
CID 560319
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
CID 87208232
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
diethyl (2S)-2-methylpentanedioate
CID 89120789
dimethyl pentanedioate;hydrochloride
CID 175168861
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate?
The IUPAC name of 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate (CID 59340010) is 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate.
What is the SMILES notation for 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate?
The canonical SMILES for 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate is COC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OC)(COC(=O)CCCC(=O)OC)COC(=O)C(C)CCC(=O)OC.
What is the InChIKey of 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate?
The InChIKey is FTZCZAAASDGCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O16/c1-21(15-16-25(34)42-5)29(38)46-20-30(17-43-26(35)12-6-9-22(31)39-2,18-44-27(36)13-7-10-23(32)40-3)19-45-28(37)14-8-11-24(33)41-4/h21H,6-20H2,1-5H3.
What are the key properties of 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate?
1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate has a molecular weight of 662.68 g/mol, XLogP of 1.76, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate is sourced from PubChem (CID 59340010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).