[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

C50H64O12S2Si2 — CID 11593245

IUPAC[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESCOc1cc(OCOCC[Si](C)(C)C)c([C@@H]2C[C@H](CCc3ccc(OS(=O)(=O)c4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(OCOCC[Si](C)(C)C)c1
InChIInChI=1S/C50H64O12S2Si2/c1-55-44-34-48(58-36-56-28-30-65(2,3)4)50(49(35-44)59-37-57-29-31-66(5,6)7)40-32-43(25-20-38-18-23-41(24-19-38)61-63(51,52)45-14-10-8-11-15-45)60-47(33-40)39-21-26-42(27-22-39)62-64(53,54)46-16-12-9-13-17-46/h8-19,21-24,26-27,34-35,40,43,47H,20,25,28-33,36-37H2,1-7H3/t40-,43+,47+/m1/s1
InChIKeyMCCTUOPBJCLDOD-MSHBZMRKSA-N
MW977.36 g/mol
LogP11.25
Rot. Bonds24

About [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (PubChem CID 11593245) has the molecular formula C50H64O12S2Si2 and a molecular weight of 977.36 g/mol. Its IUPAC name is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
PubChem CID11593245
Molecular FormulaC50H64O12S2Si2
Molecular Weight977.36 g/mol
Exact Mass976.34
IUPAC Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESCOc1cc(OCOCC[Si](C)(C)C)c([C@@H]2C[C@H](CCc3ccc(OS(=O)(=O)c4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(OCOCC[Si](C)(C)C)c1
InChIInChI=1S/C50H64O12S2Si2/c1-55-44-34-48(58-36-56-28-30-65(2,3)4)50(49(35-44)59-37-57-29-31-66(5,6)7)40-32-43(25-20-38-18-23-41(24-19-38)61-63(51,52)45-14-10-8-11-15-45)60-47(33-40)39-21-26-42(27-22-39)62-64(53,54)46-16-12-9-13-17-46/h8-19,21-24,26-27,34-35,40,43,47H,20,25,28-33,36-37H2,1-7H3/t40-,43+,47+/m1/s1
InChIKeyMCCTUOPBJCLDOD-MSHBZMRKSA-N
XLogP11.25
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.36
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate with MolForge

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Related Compounds

CID 11535392
CID 11535392
CID 11636582
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CID 11693838
CID 11693838
CID 101483005
CID 101483005
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CID 102315220
CID 139256444
CID 139256444
CID 166445552
CID 166445552
CID 15481760
CID 15481760
CID 22123580
CID 22123580
CID 23538006
CID 23538006
CID 60024875
CID 60024875
CID 60080659
CID 60080659

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (CID 11593245) is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is COc1cc(OCOCC[Si](C)(C)C)c([C@@H]2C[C@H](CCc3ccc(OS(=O)(=O)c4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(OCOCC[Si](C)(C)C)c1.
What is the InChIKey of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The InChIKey is MCCTUOPBJCLDOD-MSHBZMRKSA-N. The full InChI is InChI=1S/C50H64O12S2Si2/c1-55-44-34-48(58-36-56-28-30-65(2,3)4)50(49(35-44)59-37-57-29-31-66(5,6)7)40-32-43(25-20-38-18-23-41(24-19-38)61-63(51,52)45-14-10-8-11-15-45)60-47(33-40)39-21-26-42(27-22-39)62-64(53,54)46-16-12-9-13-17-46/h8-19,21-24,26-27,34-35,40,43,47H,20,25,28-33,36-37H2,1-7H3/t40-,43+,47+/m1/s1.
What are the key properties of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate has a molecular weight of 977.36 g/mol, XLogP of 11.25, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 11593245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).