tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane

C40H48O6SSi — CID 135054608

IUPACtert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
SMILESCC(C)(C)[Si](OC[C@@H]1CC2OC34OC5(C=CCC(COCc6ccccc6)O5)C[C@H]3SCC4CC2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48O6SSi/c1-38(2,3)48(33-17-9-5-10-18-33,34-19-11-6-12-20-34)42-27-32-23-36-35(43-32)22-30-28-47-37-24-39(46-40(30,37)45-36)21-13-16-31(44-39)26-41-25-29-14-7-4-8-15-29/h4-15,17-21,30-32,35-37H,16,22-28H2,1-3H3/t30?,31?,32-,35?,36?,37+,39?,40?/m0/s1
InChIKeyMZMCEYKVGMBDIT-REZSKPRCSA-N
MW684.97 g/mol
LogP6.62
Rot. Bonds9

About tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane

tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane (PubChem CID 135054608) has the molecular formula C40H48O6SSi and a molecular weight of 684.97 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
PubChem CID135054608
Molecular FormulaC40H48O6SSi
Molecular Weight684.97 g/mol
Exact Mass684.29
IUPAC Nametert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
SMILESCC(C)(C)[Si](OC[C@@H]1CC2OC34OC5(C=CCC(COCc6ccccc6)O5)C[C@H]3SCC4CC2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48O6SSi/c1-38(2,3)48(33-17-9-5-10-18-33,34-19-11-6-12-20-34)42-27-32-23-36-35(43-32)22-30-28-47-37-24-39(46-40(30,37)45-36)21-13-16-31(44-39)26-41-25-29-14-7-4-8-15-29/h4-15,17-21,30-32,35-37H,16,22-28H2,1-3H3/t30?,31?,32-,35?,36?,37+,39?,40?/m0/s1
InChIKeyMZMCEYKVGMBDIT-REZSKPRCSA-N
XLogP6.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 14377455
tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
CID 11262852
(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one
CID 11285892
tert-butyl-[(E)-5-[(4S,6R,8S,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
CID 11308279
CID 11331313
CID 11331313
tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
CID 11445179
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 14377456
tert-butyl-[3-[(1R,3S,5S,6S,8S,10S,11R,13R,14S)-8-ethylsulfanyl-10-(methoxymethoxy)-5,13-dimethyl-14-phenylmethoxy-13-(phenylmethoxymethyl)-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propoxy]-diphenylsilane
CID 44195618
tert-butyl-diphenyl-[(2S)-2-[(2S,5S,7S)-2-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]silane
CID 102397237
(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134865335
(6R,8aR)-7-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134865482
(3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 134969672

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane (CID 135054608) is tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane is CC(C)(C)[Si](OC[C@@H]1CC2OC34OC5(C=CCC(COCc6ccccc6)O5)C[C@H]3SCC4CC2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane?
The InChIKey is MZMCEYKVGMBDIT-REZSKPRCSA-N. The full InChI is InChI=1S/C40H48O6SSi/c1-38(2,3)48(33-17-9-5-10-18-33,34-19-11-6-12-20-34)42-27-32-23-36-35(43-32)22-30-28-47-37-24-39(46-40(30,37)45-36)21-13-16-31(44-39)26-41-25-29-14-7-4-8-15-29/h4-15,17-21,30-32,35-37H,16,22-28H2,1-3H3/t30?,31?,32-,35?,36?,37+,39?,40?/m0/s1.
What are the key properties of tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane?
tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane has a molecular weight of 684.97 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane is sourced from PubChem (CID 135054608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).