[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

C50H63BrO12S2Si2 — CID 11535392

IUPAC[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-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)c1Br
InChIInChI=1S/C50H63BrO12S2Si2/c1-56-47-34-46(59-35-57-28-30-66(2,3)4)48(50(49(47)51)60-36-58-29-31-67(5,6)7)39-32-42(25-20-37-18-23-40(24-19-37)62-64(52,53)43-14-10-8-11-15-43)61-45(33-39)38-21-26-41(27-22-38)63-65(54,55)44-16-12-9-13-17-44/h8-19,21-24,26-27,34,39,42,45H,20,25,28-33,35-36H2,1-7H3/t39-,42+,45+/m1/s1
InChIKeySIKHIKQMTOEKRU-LFDGVDQNSA-N
MW1056.25 g/mol
LogP12.01
Rot. Bonds24

About [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (PubChem CID 11535392) has the molecular formula C50H63BrO12S2Si2 and a molecular weight of 1056.25 g/mol. Its IUPAC name is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-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-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
PubChem CID11535392
Molecular FormulaC50H63BrO12S2Si2
Molecular Weight1056.25 g/mol
Exact Mass1054.25
IUPAC Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-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)c1Br
InChIInChI=1S/C50H63BrO12S2Si2/c1-56-47-34-46(59-35-57-28-30-66(2,3)4)48(50(49(47)51)60-36-58-29-31-67(5,6)7)39-32-42(25-20-37-18-23-40(24-19-37)62-64(52,53)43-14-10-8-11-15-43)61-45(33-39)38-21-26-41(27-22-38)63-65(54,55)44-16-12-9-13-17-44/h8-19,21-24,26-27,34,39,42,45H,20,25,28-33,35-36H2,1-7H3/t39-,42+,45+/m1/s1
InChIKeySIKHIKQMTOEKRU-LFDGVDQNSA-N
XLogP12.01
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.25
LogP ≤ 512.01
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-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-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (CID 11535392) is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-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-[3-bromo-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-[3-bromo-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)c1Br.
What is the InChIKey of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The InChIKey is SIKHIKQMTOEKRU-LFDGVDQNSA-N. The full InChI is InChI=1S/C50H63BrO12S2Si2/c1-56-47-34-46(59-35-57-28-30-66(2,3)4)48(50(49(47)51)60-36-58-29-31-67(5,6)7)39-32-42(25-20-37-18-23-40(24-19-37)62-64(52,53)43-14-10-8-11-15-43)61-45(33-39)38-21-26-41(27-22-38)63-65(54,55)44-16-12-9-13-17-44/h8-19,21-24,26-27,34,39,42,45H,20,25,28-33,35-36H2,1-7H3/t39-,42+,45+/m1/s1.
What are the key properties of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate has a molecular weight of 1056.25 g/mol, XLogP of 12.01, 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-[3-bromo-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 11535392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).