[1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate

C57H100O10S2Si — CID 101498480

About [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate

[1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate (PubChem CID 101498480) has the molecular formula C57H100O10S2Si and a molecular weight of 1037.64 g/mol. Its IUPAC name is [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate
• PubChem CID: 101498480
• Molecular Formula: C57H100O10S2Si
• Molecular Weight: 1037.64 g/mol
• Exact Mass: 1036.65
• IUPAC Name: [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate
• SMILES: C/C=C/OC(CCCCCCO[Si](C)(C)C(C)(C)C)[C@H](CCCCCCC1(CC(C[C@H]2OC(C)(C)O[C@@H]2CCCCCC2OCCCO2)OC(=O)CC(C)C)SCCCS1)OCc1ccc(OC)cc1
• InChI: InChI=1S/C57H100O10S2Si/c1-12-35-60-49(26-19-14-16-23-38-64-70(10,11)55(4,5)6)50(63-44-46-30-32-47(59-9)33-31-46)27-18-13-15-22-34-57(68-39-25-40-69-57)43-48(65-53(58)41-45(2)3)42-52-51(66-56(7,8)67-52)28-20-17-21-29-54-61-36-24-37-62-54/h12,30-33,35,45,48-52,54H,13-29,34,36-44H2,1-11H3/b35-12+/t48?,49?,50-,51+,52+/m0/s1
• InChIKey: UBLUAJVNADZZED-SGKGMXKISA-N
• XLogP: 15.35
• TPSA: 100.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.64
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate?

The IUPAC name of [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate (CID 101498480) is [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate.

What is the SMILES notation for [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate?

The canonical SMILES for [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate is C/C=C/OC(CCCCCCO[Si](C)(C)C(C)(C)C)[C@H](CCCCCCC1(CC(C[C@H]2OC(C)(C)O[C@@H]2CCCCCC2OCCCO2)OC(=O)CC(C)C)SCCCS1)OCc1ccc(OC)cc1.

What is the InChIKey of [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate?

The InChIKey is UBLUAJVNADZZED-SGKGMXKISA-N. The full InChI is InChI=1S/C57H100O10S2Si/c1-12-35-60-49(26-19-14-16-23-38-64-70(10,11)55(4,5)6)50(63-44-46-30-32-47(59-9)33-31-46)27-18-13-15-22-34-57(68-39-25-40-69-57)43-48(65-53(58)41-45(2)3)42-52-51(66-56(7,8)67-52)28-20-17-21-29-54-61-36-24-37-62-54/h12,30-33,35,45,48-52,54H,13-29,34,36-44H2,1-11H3/b35-12+/t48?,49?,50-,51+,52+/m0/s1.

What are the key properties of [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate?

[1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate has a molecular weight of 1037.64 g/mol, XLogP of 15.35, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 101498480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).