[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate

C22H34O6SSi — CID 87956964

IUPAC[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC=C2C(O[Si](C)(C)C)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C22H34O6SSi/c1-16-11-13-17(14-12-16)29(23,24)27-19-10-8-7-9-18(19)21(28-30(4,5)6)20-15-25-22(2,3)26-20/h9,11-14,19-21H,7-8,10,15H2,1-6H3/t19?,20-,21?/m1/s1
InChIKeyCROGIMKUTSVNMA-NYLDSWQDSA-N
MW454.66 g/mol
LogP4.55
Rot. Bonds7

About [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate

[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate (PubChem CID 87956964) has the molecular formula C22H34O6SSi and a molecular weight of 454.66 g/mol. Its IUPAC name is [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
PubChem CID87956964
Molecular FormulaC22H34O6SSi
Molecular Weight454.66 g/mol
Exact Mass454.18
IUPAC Name[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC=C2C(O[Si](C)(C)C)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C22H34O6SSi/c1-16-11-13-17(14-12-16)29(23,24)27-19-10-8-7-9-18(19)21(28-30(4,5)6)20-15-25-22(2,3)26-20/h9,11-14,19-21H,7-8,10,15H2,1-6H3/t19?,20-,21?/m1/s1
InChIKeyCROGIMKUTSVNMA-NYLDSWQDSA-N
XLogP4.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094475
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094476
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
[(3aR,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 88559759
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate
CID 134865830
methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate
CID 11004773

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate (CID 87956964) is [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCC=C2C(O[Si](C)(C)C)[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
The InChIKey is CROGIMKUTSVNMA-NYLDSWQDSA-N. The full InChI is InChI=1S/C22H34O6SSi/c1-16-11-13-17(14-12-16)29(23,24)27-19-10-8-7-9-18(19)21(28-30(4,5)6)20-15-25-22(2,3)26-20/h9,11-14,19-21H,7-8,10,15H2,1-6H3/t19?,20-,21?/m1/s1.
What are the key properties of [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate?
[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate has a molecular weight of 454.66 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87956964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).