[(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate

C44H62O10SSi — CID 10747967

IUPAC[(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate
SMILESC=C(C[C@@H](O)CCOCc1ccc(OC)cc1)C[C@@H](C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]([C@@H]2COC(C)(C)O2)O1)OS(C)(=O)=O
InChIInChI=1S/C44H62O10SSi/c1-32(25-34(45)23-24-49-30-33-19-21-35(48-7)22-20-33)26-37(53-55(8,46)47)27-36-28-38(29-41(51-36)42-31-50-44(5,6)52-42)54-56(43(2,3)4,39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-22,34,36-38,41-42,45H,1,23-31H2,2-8H3/t34-,36+,37-,38+,41+,42-/m0/s1
InChIKeySCFQFBXSLBPRIT-CURFXURMSA-N
MW811.12 g/mol
LogP6.68
Rot. Bonds19

About [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate

[(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate (PubChem CID 10747967) has the molecular formula C44H62O10SSi and a molecular weight of 811.12 g/mol. Its IUPAC name is [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate
PubChem CID10747967
Molecular FormulaC44H62O10SSi
Molecular Weight811.12 g/mol
Exact Mass810.38
IUPAC Name[(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate
SMILESC=C(C[C@@H](O)CCOCc1ccc(OC)cc1)C[C@@H](C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]([C@@H]2COC(C)(C)O2)O1)OS(C)(=O)=O
InChIInChI=1S/C44H62O10SSi/c1-32(25-34(45)23-24-49-30-33-19-21-35(48-7)22-20-33)26-37(53-55(8,46)47)27-36-28-38(29-41(51-36)42-31-50-44(5,6)52-42)54-56(43(2,3)4,39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-22,34,36-38,41-42,45H,1,23-31H2,2-8H3/t34-,36+,37-,38+,41+,42-/m0/s1
InChIKeySCFQFBXSLBPRIT-CURFXURMSA-N
XLogP6.68
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate?
The IUPAC name of [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate (CID 10747967) is [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate is C=C(C[C@@H](O)CCOCc1ccc(OC)cc1)C[C@@H](C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]([C@@H]2COC(C)(C)O2)O1)OS(C)(=O)=O.
What is the InChIKey of [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate?
The InChIKey is SCFQFBXSLBPRIT-CURFXURMSA-N. The full InChI is InChI=1S/C44H62O10SSi/c1-32(25-34(45)23-24-49-30-33-19-21-35(48-7)22-20-33)26-37(53-55(8,46)47)27-36-28-38(29-41(51-36)42-31-50-44(5,6)52-42)54-56(43(2,3)4,39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-22,34,36-38,41-42,45H,1,23-31H2,2-8H3/t34-,36+,37-,38+,41+,42-/m0/s1.
What are the key properties of [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate?
[(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate has a molecular weight of 811.12 g/mol, XLogP of 6.68, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-1-[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-4-methylideneoctan-2-yl] methanesulfonate is sourced from PubChem (CID 10747967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).