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

C65H74O16S3Si2 — CID 11693838

IUPAC[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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)c1C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C65H74O16S3Si2/c1-73-61-45-62(76-46-74-39-41-85(2,3)4)63(65(77-47-75-40-42-86(5,6)7)64(61)59(66)38-28-49-25-33-53(34-26-49)80-83(69,70)57-19-13-9-14-20-57)51-43-55(35-27-48-23-31-52(32-24-48)79-82(67,68)56-17-11-8-12-18-56)78-60(44-51)50-29-36-54(37-30-50)81-84(71,72)58-21-15-10-16-22-58/h8-26,28-34,36-38,45,51,55,60H,27,35,39-44,46-47H2,1-7H3/b38-28+/t51-,55+,60+/m1/s1
InChIKeyGFSPGZZEGPKJFT-OGVNYTJUSA-N
MW1263.66 g/mol
LogP13.91
Rot. Bonds30

About [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (PubChem CID 11693838) has the molecular formula C65H74O16S3Si2 and a molecular weight of 1263.66 g/mol. Its IUPAC name is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
PubChem CID11693838
Molecular FormulaC65H74O16S3Si2
Molecular Weight1263.66 g/mol
Exact Mass1262.37
IUPAC Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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)c1C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C65H74O16S3Si2/c1-73-61-45-62(76-46-74-39-41-85(2,3)4)63(65(77-47-75-40-42-86(5,6)7)64(61)59(66)38-28-49-25-33-53(34-26-49)80-83(69,70)57-19-13-9-14-20-57)51-43-55(35-27-48-23-31-52(32-24-48)79-82(67,68)56-17-11-8-12-18-56)78-60(44-51)50-29-36-54(37-30-50)81-84(71,72)58-21-15-10-16-22-58/h8-26,28-34,36-38,45,51,55,60H,27,35,39-44,46-47H2,1-7H3/b38-28+/t51-,55+,60+/m1/s1
InChIKeyGFSPGZZEGPKJFT-OGVNYTJUSA-N
XLogP13.91
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.66
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'Michael_acceptor_1', '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-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (CID 11693838) is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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)c1C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The InChIKey is GFSPGZZEGPKJFT-OGVNYTJUSA-N. The full InChI is InChI=1S/C65H74O16S3Si2/c1-73-61-45-62(76-46-74-39-41-85(2,3)4)63(65(77-47-75-40-42-86(5,6)7)64(61)59(66)38-28-49-25-33-53(34-26-49)80-83(69,70)57-19-13-9-14-20-57)51-43-55(35-27-48-23-31-52(32-24-48)79-82(67,68)56-17-11-8-12-18-56)78-60(44-51)50-29-36-54(37-30-50)81-84(71,72)58-21-15-10-16-22-58/h8-26,28-34,36-38,45,51,55,60H,27,35,39-44,46-47H2,1-7H3/b38-28+/t51-,55+,60+/m1/s1.
What are the key properties of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-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-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate has a molecular weight of 1263.66 g/mol, XLogP of 13.91, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 11693838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).