(2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid

C27H54O7Si — CID 167346244

About (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid

(2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid (PubChem CID 167346244) has the molecular formula C27H54O7Si and a molecular weight of 518.81 g/mol. Its IUPAC name is (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid
• PubChem CID: 167346244
• Molecular Formula: C27H54O7Si
• Molecular Weight: 518.81 g/mol
• Exact Mass: 518.36
• IUPAC Name: (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid
• SMILES: CCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)C(=O)O
• InChI: InChI=1S/C27H54O7Si/c1-13-21(34-35(11,12)27(6,7)8)17-23(31-9)18(3)15-16-22(33-24(28)14-2)19(4)25(32-10)20(5)26(29)30/h18-23,25H,13-17H2,1-12H3,(H,29,30)/t18-,19-,20-,21+,22+,23-,25-/m0/s1
• InChIKey: NENIEPZNBALXAS-NDIMTLHXSA-N
• XLogP: 6.30
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.81
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid?

The IUPAC name of (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid (CID 167346244) is (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid.

What is the SMILES notation for (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid?

The canonical SMILES for (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid is CCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)C(=O)O.

What is the InChIKey of (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid?

The InChIKey is NENIEPZNBALXAS-NDIMTLHXSA-N. The full InChI is InChI=1S/C27H54O7Si/c1-13-21(34-35(11,12)27(6,7)8)17-23(31-9)18(3)15-16-22(33-24(28)14-2)19(4)25(32-10)20(5)26(29)30/h18-23,25H,13-17H2,1-12H3,(H,29,30)/t18-,19-,20-,21+,22+,23-,25-/m0/s1.

What are the key properties of (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid?

(2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid has a molecular weight of 518.81 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid is sourced from PubChem (CID 167346244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).