1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate

C23H38O10S — CID 158585155

About 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate

1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate (PubChem CID 158585155) has the molecular formula C23H38O10S and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate
• PubChem CID: 158585155
• Molecular Formula: C23H38O10S
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)CSCC(O)CO)CC(=O)OC(C)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C23H38O10S/c1-7-18(26)31-14-23(6,15-32-20(28)13-34-12-17(25)10-24)9-19(27)33-16(3)11-30-21(29)22(4,5)8-2/h7,16-17,24-25H,1,8-15H2,2-6H3
• InChIKey: WGPVDYGYHNBQHH-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate?

The IUPAC name of 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate (CID 158585155) is 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate.

What is the SMILES notation for 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate?

The canonical SMILES for 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate is C=CC(=O)OCC(C)(COC(=O)CSCC(O)CO)CC(=O)OC(C)COC(=O)C(C)(C)CC.

What is the InChIKey of 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate?

The InChIKey is WGPVDYGYHNBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O10S/c1-7-18(26)31-14-23(6,15-32-20(28)13-34-12-17(25)10-24)9-19(27)33-16(3)11-30-21(29)22(4,5)8-2/h7,16-17,24-25H,1,8-15H2,2-6H3.

What are the key properties of 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate?

1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate has a molecular weight of 506.61 g/mol, XLogP of 1.65, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 158585155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).