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

C56H78O7SSi2 — CID 101233439

IUPAC2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-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)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOCc2ccccc2)[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C56H78O7SSi2/c1-44(25-24-26-45(2)39-63-66(55(5,6)7,50-31-20-14-21-32-50)51-33-22-15-23-34-51)37-52(62-43-60-40-48-27-16-12-17-28-48)54-47(4)56(8,41-64(57,58)49-29-18-13-19-30-49)46(3)38-53(54)61-42-59-35-36-65(9,10)11/h12-23,26-34,37,46,52-54H,4,24-25,35-36,38-43H2,1-3,5-11H3/b44-37+,45-26+/t46-,52+,53+,54-,56+/m1/s1
InChIKeyKDHFDXWRZNLCOB-DWMBQTMFSA-N
MW951.47 g/mol
LogP12.19
Rot. Bonds24

About 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-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-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 101233439) has the molecular formula C56H78O7SSi2 and a molecular weight of 951.47 g/mol. Its IUPAC name is 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-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-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane
PubChem CID101233439
Molecular FormulaC56H78O7SSi2
Molecular Weight951.47 g/mol
Exact Mass950.50
IUPAC Name2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-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)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOCc2ccccc2)[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C56H78O7SSi2/c1-44(25-24-26-45(2)39-63-66(55(5,6)7,50-31-20-14-21-32-50)51-33-22-15-23-34-51)37-52(62-43-60-40-48-27-16-12-17-28-48)54-47(4)56(8,41-64(57,58)49-29-18-13-19-30-49)46(3)38-53(54)61-42-59-35-36-65(9,10)11/h12-23,26-34,37,46,52-54H,4,24-25,35-36,38-43H2,1-3,5-11H3/b44-37+,45-26+/t46-,52+,53+,54-,56+/m1/s1
InChIKeyKDHFDXWRZNLCOB-DWMBQTMFSA-N
XLogP12.19
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.47
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-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-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane (CID 101233439) is 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-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-[tert-butyl(diphenyl)silyl]oxy-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-[tert-butyl(diphenyl)silyl]oxy-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)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)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-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is KDHFDXWRZNLCOB-DWMBQTMFSA-N. The full InChI is InChI=1S/C56H78O7SSi2/c1-44(25-24-26-45(2)39-63-66(55(5,6)7,50-31-20-14-21-32-50)51-33-22-15-23-34-51)37-52(62-43-60-40-48-27-16-12-17-28-48)54-47(4)56(8,41-64(57,58)49-29-18-13-19-30-49)46(3)38-53(54)61-42-59-35-36-65(9,10)11/h12-23,26-34,37,46,52-54H,4,24-25,35-36,38-43H2,1-3,5-11H3/b44-37+,45-26+/t46-,52+,53+,54-,56+/m1/s1.
What are the key properties of 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-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-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 951.47 g/mol, XLogP of 12.19, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(1S,2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyl-1-(phenylmethoxymethoxy)octa-2,6-dienyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 101233439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).