[2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

C38H54O8SSi — CID 154414472

IUPAC[2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CCC(O)C(C)(O)CCCC(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCCO2)cc1
InChIInChI=1S/C38H54O8SSi/c1-30-19-21-32(22-20-30)47(41,42)45-29-38(43-26-27-44-38)25-23-35(39)37(6,40)24-13-14-31(2)28-46-48(36(3,4)5,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-22,31,35,39-40H,13-14,23-29H2,1-6H3
InChIKeyFSHHFCUKFOJCKC-UHFFFAOYSA-N
MW699.00 g/mol
LogP5.72
Rot. Bonds17

About [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

[2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 154414472) has the molecular formula C38H54O8SSi and a molecular weight of 699.00 g/mol. Its IUPAC name is [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID154414472
Molecular FormulaC38H54O8SSi
Molecular Weight699.00 g/mol
Exact Mass698.33
IUPAC Name[2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CCC(O)C(C)(O)CCCC(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCCO2)cc1
InChIInChI=1S/C38H54O8SSi/c1-30-19-21-32(22-20-30)47(41,42)45-29-38(43-26-27-44-38)25-23-35(39)37(6,40)24-13-14-31(2)28-46-48(36(3,4)5,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-22,31,35,39-40H,13-14,23-29H2,1-6H3
InChIKeyFSHHFCUKFOJCKC-UHFFFAOYSA-N
XLogP5.72
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate
CID 134888792
[9-[Tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate
CID 10394176
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate
CID 10984470
[(2R,3R,4R,5R)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate
CID 11060680
[2-[2-[2-(2-Hydroxypentan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 12813216
[(3aS,4S,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 15538149
[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 15538151
[5-[8-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-propan-2-yl-1,3-dioxocan-4-yl]-5-hydroxypentyl] 4-methylbenzenesulfonate
CID 20284842
[5-[8-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)-2-propan-2-yl-1,3-dioxocan-4-yl]-5-hydroxypentyl] 4-methylbenzenesulfonate
CID 20284846
[2-[2-[2-(2-Hydroxynonan-2-yl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 20439072

Frequently Asked Questions

What is the IUPAC name of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 154414472) is [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(CCC(O)C(C)(O)CCCC(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCCO2)cc1.
What is the InChIKey of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FSHHFCUKFOJCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O8SSi/c1-30-19-21-32(22-20-30)47(41,42)45-29-38(43-26-27-44-38)25-23-35(39)37(6,40)24-13-14-31(2)28-46-48(36(3,4)5,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-12,15-22,31,35,39-40H,13-14,23-29H2,1-6H3.
What are the key properties of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
[2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 699.00 g/mol, XLogP of 5.72, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 154414472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).