methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate

C28H46O6SSi — CID 100966899

IUPACmethyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CCCCCCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H46O6SSi/c1-27(2,3)36(5,6)34-22-23-20-24(29)16-12-9-7-8-10-15-19-28(21-23,26(30)33-4)35(31,32)25-17-13-11-14-18-25/h11,13-14,17-18,20,24,29H,7-10,12,15-16,19,21-22H2,1-6H3/b23-20+
InChIKeyVKFIFTDOVLIKDX-BSYVCWPDSA-N
MW538.82 g/mol
LogP6.21
Rot. Bonds6

About methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate

methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate (PubChem CID 100966899) has the molecular formula C28H46O6SSi and a molecular weight of 538.82 g/mol. Its IUPAC name is methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate
PubChem CID100966899
Molecular FormulaC28H46O6SSi
Molecular Weight538.82 g/mol
Exact Mass538.28
IUPAC Namemethyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CCCCCCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H46O6SSi/c1-27(2,3)36(5,6)34-22-23-20-24(29)16-12-9-7-8-10-15-19-28(21-23,26(30)33-4)35(31,32)25-17-13-11-14-18-25/h11,13-14,17-18,20,24,29H,7-10,12,15-16,19,21-22H2,1-6H3/b23-20+
InChIKeyVKFIFTDOVLIKDX-BSYVCWPDSA-N
XLogP6.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate
CID 53381246
methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 59114335
methyl (1R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-diphenylcycloprop-2-ene-1-carboxylate
CID 102291630
1-(benzenesulfonyl)-N-(4-ethoxyphenyl)cyclopentane-1-carboxamide
CID 17390768
1-(benzenesulfonyl)-N-phenylcyclopentane-1-carboxamide
CID 17438426
methyl 1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 135053350
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
methyl 2-[[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-cyclohexyl-2-oxoethyl]amino]-2-phenylacetate
CID 20823428
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11315459
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 24592826
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate?
The IUPAC name of methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate (CID 100966899) is methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate.
What is the SMILES notation for methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate?
The canonical SMILES for methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)CCCCCCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate?
The InChIKey is VKFIFTDOVLIKDX-BSYVCWPDSA-N. The full InChI is InChI=1S/C28H46O6SSi/c1-27(2,3)36(5,6)34-22-23-20-24(29)16-12-9-7-8-10-15-19-28(21-23,26(30)33-4)35(31,32)25-17-13-11-14-18-25/h11,13-14,17-18,20,24,29H,7-10,12,15-16,19,21-22H2,1-6H3/b23-20+.
What are the key properties of methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate?
methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate has a molecular weight of 538.82 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate is sourced from PubChem (CID 100966899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).