dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate

C29H54O10Si2 — CID 11767301

About dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate

dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate (PubChem CID 11767301) has the molecular formula C29H54O10Si2 and a molecular weight of 618.91 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate.

Molecular Properties

• Compound Name: dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate
• PubChem CID: 11767301
• Molecular Formula: C29H54O10Si2
• Molecular Weight: 618.91 g/mol
• Exact Mass: 618.33
• IUPAC Name: dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate
• SMILES: COC(=O)C(=O)[C@@H](C(=O)OC)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)OC(C)(C)O[C@H]1[C@H](C=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H54O10Si2/c1-18(2)41(19(3)4,20(5)6)36-17-29(22(25(32)34-12)23(31)26(33)35-13)24(37-28(10,11)39-29)21(16-30)38-40(14,15)27(7,8)9/h16,18-22,24H,17H2,1-15H3/t21-,22-,24-,29-/m0/s1
• InChIKey: DVAJOQLXAXPVMJ-ZUEZHGHASA-N
• XLogP: 5.19
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.91
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate?

The IUPAC name of dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate (CID 11767301) is dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate.

What is the SMILES notation for dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate?

The canonical SMILES for dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate is COC(=O)C(=O)[C@@H](C(=O)OC)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)OC(C)(C)O[C@H]1[C@H](C=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate?

The InChIKey is DVAJOQLXAXPVMJ-ZUEZHGHASA-N. The full InChI is InChI=1S/C29H54O10Si2/c1-18(2)41(19(3)4,20(5)6)36-17-29(22(25(32)34-12)23(31)26(33)35-13)24(37-28(10,11)39-29)21(16-30)38-40(14,15)27(7,8)9/h16,18-22,24H,17H2,1-15H3/t21-,22-,24-,29-/m0/s1.

What are the key properties of dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate?

dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate has a molecular weight of 618.91 g/mol, XLogP of 5.19, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate is sourced from PubChem (CID 11767301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).