(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

C41H60O4SSi2 — CID 11285501

IUPAC(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
SMILESC[C@H]1C[C@](O)(CS(=O)c2ccccc2)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)C=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H60O4SSi2/c1-33-29-41(42,32-46(43)35-21-14-11-15-22-35)40(8,27-20-28-44-47(9,10)38(2,3)4)30-34(33)31-45-48(39(5,6)7,36-23-16-12-17-24-36)37-25-18-13-19-26-37/h11-19,21-26,30,33,42H,20,27-29,31-32H2,1-10H3/t33-,40-,41-,46?/m0/s1
InChIKeyWFBNCUQAOSBYIU-OAHJIIRTSA-N
MW705.17 g/mol
LogP8.88
Rot. Bonds13

About (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

(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 (PubChem CID 11285501) has the molecular formula C41H60O4SSi2 and a molecular weight of 705.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11285501
Molecular FormulaC41H60O4SSi2
Molecular Weight705.17 g/mol
Exact Mass704.38
IUPAC Name(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
SMILESC[C@H]1C[C@](O)(CS(=O)c2ccccc2)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)C=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H60O4SSi2/c1-33-29-41(42,32-46(43)35-21-14-11-15-22-35)40(8,27-20-28-44-47(9,10)38(2,3)4)30-34(33)31-45-48(39(5,6)7,36-23-16-12-17-24-36)37-25-18-13-19-26-37/h11-19,21-26,30,33,42H,20,27-29,31-32H2,1-10H3/t33-,40-,41-,46?/m0/s1
InChIKeyWFBNCUQAOSBYIU-OAHJIIRTSA-N
XLogP8.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549449
(1S,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549450
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
(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
[(5E,9E)-3-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-2-propan-2-ylundeca-5,9-dienoxy]-tert-butyl-diphenylsilane
CID 10533081
(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
(8R)-8-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-2-methylnonan-2-ol
CID 10963884
(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-(benzenesulfonyl)-2-methylheptan-3-ol
CID 11029113
(3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol
CID 11039766
(6S,7R,10E)-4-(benzenesulfonyl)-12-[tert-butyl(diphenyl)silyl]oxy-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-6-ol
CID 11343186
(3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
CID 11467431
4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
CID 11784586

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@](O)(CS(=O)c2ccccc2)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)C=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is WFBNCUQAOSBYIU-OAHJIIRTSA-N. The full InChI is InChI=1S/C41H60O4SSi2/c1-33-29-41(42,32-46(43)35-21-14-11-15-22-35)40(8,27-20-28-44-47(9,10)38(2,3)4)30-34(33)31-45-48(39(5,6)7,36-23-16-12-17-24-36)37-25-18-13-19-26-37/h11-19,21-26,30,33,42H,20,27-29,31-32H2,1-10H3/t33-,40-,41-,46?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 705.17 g/mol, XLogP of 8.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11285501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).