2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate

C40H60O18S3 — CID 90228001

About 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate

2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate (PubChem CID 90228001) has the molecular formula C40H60O18S3 and a molecular weight of 925.10 g/mol. Its IUPAC name is 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate
• PubChem CID: 90228001
• Molecular Formula: C40H60O18S3
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.29
• IUPAC Name: 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate
• SMILES: C=CC(=O)OCCOC(=O)CCSCC(=O)OCC(CC)(COC(=O)CSCCC(=O)OCCOC(=O)C=C)COC(=O)CSCCC(=O)OCCOC(=O)CCC(C)(C)C
• InChI: InChI=1S/C40H60O18S3/c1-7-30(41)50-15-17-53-33(44)11-21-59-24-36(47)56-27-40(9-3,28-57-37(48)25-60-22-12-34(45)54-18-16-51-31(42)8-2)29-58-38(49)26-61-23-13-35(46)55-20-19-52-32(43)10-14-39(4,5)6/h7-8H,1-2,9-29H2,3-6H3
• InChIKey: CSXGTBFVXFQCDW-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 236.70 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.10
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate?

The IUPAC name of 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate (CID 90228001) is 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate.

What is the SMILES notation for 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate?

The canonical SMILES for 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate is C=CC(=O)OCCOC(=O)CCSCC(=O)OCC(CC)(COC(=O)CSCCC(=O)OCCOC(=O)C=C)COC(=O)CSCCC(=O)OCCOC(=O)CCC(C)(C)C.

What is the InChIKey of 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate?

The InChIKey is CSXGTBFVXFQCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O18S3/c1-7-30(41)50-15-17-53-33(44)11-21-59-24-36(47)56-27-40(9-3,28-57-37(48)25-60-22-12-34(45)54-18-16-51-31(42)8-2)29-58-38(49)26-61-23-13-35(46)55-20-19-52-32(43)10-14-39(4,5)6/h7-8H,1-2,9-29H2,3-6H3.

What are the key properties of 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate?

2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate has a molecular weight of 925.10 g/mol, XLogP of 3.84, 35 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate is sourced from PubChem (CID 90228001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).