(1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol

C41H60O4S2Si — CID 10930553

IUPAC(1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol
SMILESCOC(C)(C)O[C@@H]([C@H](O)C1=C(C)CCC2(SCCS2)C1(C)C)[C@]1(C)CCCC=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H60O4S2Si/c1-30-24-26-41(46-27-28-47-41)38(5,6)34(30)35(42)36(45-39(7,8)43-10)40(9)25-18-17-19-31(40)29-44-48(37(2,3)4,32-20-13-11-14-21-32)33-22-15-12-16-23-33/h11-16,19-23,35-36,42H,17-18,24-29H2,1-10H3/t35-,36+,40-/m1/s1
InChIKeyXKXJZHALETUOGW-DUAPLDJVSA-N
MW709.15 g/mol
LogP9.12
Rot. Bonds11

About (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol

(1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol (PubChem CID 10930553) has the molecular formula C41H60O4S2Si and a molecular weight of 709.15 g/mol. Its IUPAC name is (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol.

Molecular Properties

Compound Name(1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol
PubChem CID10930553
Molecular FormulaC41H60O4S2Si
Molecular Weight709.15 g/mol
Exact Mass708.37
IUPAC Name(1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol
SMILESCOC(C)(C)O[C@@H]([C@H](O)C1=C(C)CCC2(SCCS2)C1(C)C)[C@]1(C)CCCC=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H60O4S2Si/c1-30-24-26-41(46-27-28-47-41)38(5,6)34(30)35(42)36(45-39(7,8)43-10)40(9)25-18-17-19-31(40)29-44-48(37(2,3)4,32-20-13-11-14-21-32)33-22-15-12-16-23-33/h11-16,19-23,35-36,42H,17-18,24-29H2,1-10H3/t35-,36+,40-/m1/s1
InChIKeyXKXJZHALETUOGW-DUAPLDJVSA-N
XLogP9.12
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol with MolForge

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Related Compounds

(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
CID 11490834
CID 11490834
(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 134936365
(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 139249869
(1R,2R)-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol
CID 10973804
(1S,2R)-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol
CID 11114461
(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
CID 11146902
[(2R,4Z,6S)-6-[[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-2-yl]-1,3-dithian-2-yl]methyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]oxan-2-yl]methanol
CID 11217028
(2S)-1-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(1,3-dithian-2-yl)-3-methylbutan-2-ol
CID 11261950
[(2R,4Z,6S)-6-[[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-2-yl]-1,3-dithian-2-yl]methyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]oxan-2-yl]methanol
CID 11320745
(2S)-1-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(1,3-dithian-2-yl)-3-methylbutan-2-ol
CID 11330897
CID 11787220
CID 11787220

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol?
The IUPAC name of (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol (CID 10930553) is (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol.
What is the SMILES notation for (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol?
The canonical SMILES for (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol is COC(C)(C)O[C@@H]([C@H](O)C1=C(C)CCC2(SCCS2)C1(C)C)[C@]1(C)CCCC=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol?
The InChIKey is XKXJZHALETUOGW-DUAPLDJVSA-N. The full InChI is InChI=1S/C41H60O4S2Si/c1-30-24-26-41(46-27-28-47-41)38(5,6)34(30)35(42)36(45-39(7,8)43-10)40(9)25-18-17-19-31(40)29-44-48(37(2,3)4,32-20-13-11-14-21-32)33-22-15-12-16-23-33/h11-16,19-23,35-36,42H,17-18,24-29H2,1-10H3/t35-,36+,40-/m1/s1.
What are the key properties of (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol?
(1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol has a molecular weight of 709.15 g/mol, XLogP of 9.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol is sourced from PubChem (CID 10930553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).