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

C38H64O5SSi2 — CID 133083318

IUPAC2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC=C1C(C(C=C(C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H64O5SSi2/c1-30(18-17-19-31(2)27-43-46(12,13)37(5,6)7)26-36(42-29-41-24-25-45(9,10)11)35-23-22-32(3)38(8,33(35)4)28-44(39,40)34-20-15-14-16-21-34/h14-16,19-21,23,26,32,36H,4,17-18,22,24-25,27-29H2,1-3,5-13H3/b30-26?,31-19+/t32-,36?,38+/m1/s1
InChIKeyTWQCDSRZDZHLKM-HFEBMQCRSA-N
MW689.16 g/mol
LogP10.38
Rot. Bonds17

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

2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane (PubChem CID 133083318) has the molecular formula C38H64O5SSi2 and a molecular weight of 689.16 g/mol. Its IUPAC name is 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane
PubChem CID133083318
Molecular FormulaC38H64O5SSi2
Molecular Weight689.16 g/mol
Exact Mass688.40
IUPAC Name2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC=C1C(C(C=C(C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H64O5SSi2/c1-30(18-17-19-31(2)27-43-46(12,13)37(5,6)7)26-36(42-29-41-24-25-45(9,10)11)35-23-22-32(3)38(8,33(35)4)28-44(39,40)34-20-15-14-16-21-34/h14-16,19-21,23,26,32,36H,4,17-18,22,24-25,27-29H2,1-3,5-13H3/b30-26?,31-19+/t32-,36?,38+/m1/s1
InChIKeyTWQCDSRZDZHLKM-HFEBMQCRSA-N
XLogP10.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.16
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(4'aS,5'R,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
CID 10602409
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
CID 11491406
(2R,4RS,6E,10R,13RS,14R)-13-Benzyloxy-1,16-bis-(tert-butyldimethylsilyloxy)-2,6,10,14-tetramethyl-6-hexadecen-4-yl phenyl sulfone
CID 23727958
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
[(E)-9-(benzenesulfonyl)-8-(1-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887243
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887452
(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 155934912
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
[(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10009137
[(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 54065799
[(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 54104172
[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 58673001

Frequently Asked Questions

What is the IUPAC name of 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane (CID 133083318) is 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane is C=C1C(C(C=C(C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is TWQCDSRZDZHLKM-HFEBMQCRSA-N. The full InChI is InChI=1S/C38H64O5SSi2/c1-30(18-17-19-31(2)27-43-46(12,13)37(5,6)7)26-36(42-29-41-24-25-45(9,10)11)35-23-22-32(3)38(8,33(35)4)28-44(39,40)34-20-15-14-16-21-34/h14-16,19-21,23,26,32,36H,4,17-18,22,24-25,27-29H2,1-3,5-13H3/b30-26?,31-19+/t32-,36?,38+/m1/s1.
What are the key properties of 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane?
2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 689.16 g/mol, XLogP of 10.38, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 133083318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).