2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane

C40H59BrO6SSi — CID 11343260

IUPAC2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane
SMILESC=C1[C@H]([C@H](/C=C(\C)CC/C=C(\C)CBr)OCOCc2ccccc2)[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C40H59BrO6SSi/c1-31(16-15-17-32(2)26-41)24-37(47-30-45-27-35-18-11-9-12-19-35)39-34(4)40(5,28-48(42,43)36-20-13-10-14-21-36)33(3)25-38(39)46-29-44-22-23-49(6,7)8/h9-14,17-21,24,33,37-39H,4,15-16,22-23,25-30H2,1-3,5-8H3/b31-24+,32-17+/t33-,37+,38+,39-,40+/m1/s1
InChIKeyUFZHUBWZWXMIDQ-BPRMDYJBSA-N
MW775.96 g/mol
LogP10.00
Rot. Bonds20

About 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane

2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 11343260) has the molecular formula C40H59BrO6SSi and a molecular weight of 775.96 g/mol. Its IUPAC name is 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane
PubChem CID11343260
Molecular FormulaC40H59BrO6SSi
Molecular Weight775.96 g/mol
Exact Mass774.30
IUPAC Name2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane
SMILESC=C1[C@H]([C@H](/C=C(\C)CC/C=C(\C)CBr)OCOCc2ccccc2)[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C40H59BrO6SSi/c1-31(16-15-17-32(2)26-41)24-37(47-30-45-27-35-18-11-9-12-19-35)39-34(4)40(5,28-48(42,43)36-20-13-10-14-21-36)33(3)25-38(39)46-29-44-22-23-49(6,7)8/h9-14,17-21,24,33,37-39H,4,15-16,22-23,25-30H2,1-3,5-8H3/b31-24+,32-17+/t33-,37+,38+,39-,40+/m1/s1
InChIKeyUFZHUBWZWXMIDQ-BPRMDYJBSA-N
XLogP10.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.96
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane (CID 11343260) is 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane is C=C1[C@H]([C@H](/C=C(\C)CC/C=C(\C)CBr)OCOCc2ccccc2)[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is UFZHUBWZWXMIDQ-BPRMDYJBSA-N. The full InChI is InChI=1S/C40H59BrO6SSi/c1-31(16-15-17-32(2)26-41)24-37(47-30-45-27-35-18-11-9-12-19-35)39-34(4)40(5,28-48(42,43)36-20-13-10-14-21-36)33(3)25-38(39)46-29-44-22-23-49(6,7)8/h9-14,17-21,24,33,37-39H,4,15-16,22-23,25-30H2,1-3,5-8H3/b31-24+,32-17+/t33-,37+,38+,39-,40+/m1/s1.
What are the key properties of 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane?
2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 775.96 g/mol, XLogP of 10.00, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-bromo-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 11343260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).