2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane

C32H49BrO4SSi — CID 155934913

IUPAC2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC=C1C(C(/C=C(\C)CC/C=C(\C)CBr)OCOCC[Si](C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H49BrO4SSi/c1-25(13-12-14-26(2)22-33)21-31(37-24-36-19-20-39(6,7)8)30-18-17-27(3)32(5,28(30)4)23-38(34,35)29-15-10-9-11-16-29/h9-11,14-16,18,21,27,31H,4,12-13,17,19-20,22-24H2,1-3,5-8H3/b25-21+,26-14+/t27-,31?,32+/m1/s1
InChIKeyLHAZQQXPXIRBMT-NEIFSATLSA-N
MW637.80 g/mol
LogP8.75
Rot. Bonds15

About 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane

2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane (PubChem CID 155934913) has the molecular formula C32H49BrO4SSi and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane
PubChem CID155934913
Molecular FormulaC32H49BrO4SSi
Molecular Weight637.80 g/mol
Exact Mass636.23
IUPAC Name2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC=C1C(C(/C=C(\C)CC/C=C(\C)CBr)OCOCC[Si](C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H49BrO4SSi/c1-25(13-12-14-26(2)22-33)21-31(37-24-36-19-20-39(6,7)8)30-18-17-27(3)32(5,28(30)4)23-38(34,35)29-15-10-9-11-16-29/h9-11,14-16,18,21,27,31H,4,12-13,17,19-20,22-24H2,1-3,5-8H3/b25-21+,26-14+/t27-,31?,32+/m1/s1
InChIKeyLHAZQQXPXIRBMT-NEIFSATLSA-N
XLogP8.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(E,1S)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol
CID 11285859
[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
CID 102293653
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
[(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate
CID 11168320
(4R,5S)-5-(benzenesulfonylmethyl)-4-[(1E,5E)-7-iodo-2,6-dimethylhepta-1,5-dienyl]-2,2-dimethyl-6-methylidene-1,3-dioxepane
CID 122212401
[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10768350
[(E,2R,3S)-9-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,7-dimethylnon-6-enyl] 4-methylbenzenesulfonate
CID 11444881
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10696666
[(2E)-3,7-dimethyl-1-phenoxyocta-2,6-dienoxy]benzene
CID 70357331
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane (CID 155934913) is 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane is C=C1C(C(/C=C(\C)CC/C=C(\C)CBr)OCOCC[Si](C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is LHAZQQXPXIRBMT-NEIFSATLSA-N. The full InChI is InChI=1S/C32H49BrO4SSi/c1-25(13-12-14-26(2)22-33)21-31(37-24-36-19-20-39(6,7)8)30-18-17-27(3)32(5,28(30)4)23-38(34,35)29-15-10-9-11-16-29/h9-11,14-16,18,21,27,31H,4,12-13,17,19-20,22-24H2,1-3,5-8H3/b25-21+,26-14+/t27-,31?,32+/m1/s1.
What are the key properties of 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 637.80 g/mol, XLogP of 8.75, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 155934913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).