(5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol

C48H70O4SSi2 — CID 10941788

IUPAC(5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol
SMILESC=C/C(=C\CC[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(OCC(C)C)=CC1(O)CCCO[Si](C)(C)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C48H70O4SSi2/c1-12-41(53-42-24-16-13-17-25-42)26-22-31-45-39(37-52-55(47(7,8)9,43-27-18-14-19-28-43)44-29-20-15-21-30-44)34-40(50-36-38(2)3)35-48(45,49)32-23-33-51-54(10,11)46(4,5)6/h12-21,24-30,35,38-39,45,49H,1,22-23,31-34,36-37H2,2-11H3/b41-26+/t39?,45-,48?/m1/s1
InChIKeyRKVMHMIGJUDAQC-DQNSJRLGSA-N
MW799.32 g/mol
LogP11.93
Rot. Bonds19

About (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol

(5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol (PubChem CID 10941788) has the molecular formula C48H70O4SSi2 and a molecular weight of 799.32 g/mol. Its IUPAC name is (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol
PubChem CID10941788
Molecular FormulaC48H70O4SSi2
Molecular Weight799.32 g/mol
Exact Mass798.45
IUPAC Name(5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol
SMILESC=C/C(=C\CC[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(OCC(C)C)=CC1(O)CCCO[Si](C)(C)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C48H70O4SSi2/c1-12-41(53-42-24-16-13-17-25-42)26-22-31-45-39(37-52-55(47(7,8)9,43-27-18-14-19-28-43)44-29-20-15-21-30-44)34-40(50-36-38(2)3)35-48(45,49)32-23-33-51-54(10,11)46(4,5)6/h12-21,24-30,35,38-39,45,49H,1,22-23,31-34,36-37H2,2-11H3/b41-26+/t39?,45-,48?/m1/s1
InChIKeyRKVMHMIGJUDAQC-DQNSJRLGSA-N
XLogP11.93
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.32
LogP ≤ 511.93
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5S)-1-(benzenesulfinylmethyl)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dimethylcyclohex-3-en-1-ol
CID 11285501
(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol
CID 11114673

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol?
The IUPAC name of (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol (CID 10941788) is (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol.
What is the SMILES notation for (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol?
The canonical SMILES for (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol is C=C/C(=C\CC[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(OCC(C)C)=CC1(O)CCCO[Si](C)(C)C(C)(C)C)Sc1ccccc1.
What is the InChIKey of (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol?
The InChIKey is RKVMHMIGJUDAQC-DQNSJRLGSA-N. The full InChI is InChI=1S/C48H70O4SSi2/c1-12-41(53-42-24-16-13-17-25-42)26-22-31-45-39(37-52-55(47(7,8)9,43-27-18-14-19-28-43)44-29-20-15-21-30-44)34-40(50-36-38(2)3)35-48(45,49)32-23-33-51-54(10,11)46(4,5)6/h12-21,24-30,35,38-39,45,49H,1,22-23,31-34,36-37H2,2-11H3/b41-26+/t39?,45-,48?/m1/s1.
What are the key properties of (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol?
(5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol has a molecular weight of 799.32 g/mol, XLogP of 11.93, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropoxy)-6-[(3E)-4-phenylsulfanylhexa-3,5-dienyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 10941788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).