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

C27H44O6SSi — CID 10602160

IUPACmethyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CCCCCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H44O6SSi/c1-26(2,3)35(5,6)33-21-22-19-23(28)15-11-8-7-9-14-18-27(20-22,25(29)32-4)34(30,31)24-16-12-10-13-17-24/h10,12-13,16-17,19,23,28H,7-9,11,14-15,18,20-21H2,1-6H3/b22-19+
InChIKeyLVMKNIWYJDMNCP-ZBJSNUHESA-N
MW524.80 g/mol
LogP5.82
Rot. Bonds6

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

methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate (PubChem CID 10602160) has the molecular formula C27H44O6SSi and a molecular weight of 524.80 g/mol. Its IUPAC name is methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate
PubChem CID10602160
Molecular FormulaC27H44O6SSi
Molecular Weight524.80 g/mol
Exact Mass524.26
IUPAC Namemethyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CCCCCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H44O6SSi/c1-26(2,3)35(5,6)33-21-22-19-23(28)15-11-8-7-9-14-18-27(20-22,25(29)32-4)34(30,31)24-16-12-10-13-17-24/h10,12-13,16-17,19,23,28H,7-9,11,14-15,18,20-21H2,1-6H3/b22-19+
InChIKeyLVMKNIWYJDMNCP-ZBJSNUHESA-N
XLogP5.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 55.82
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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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate?
The IUPAC name of methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate (CID 10602160) is methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate.
What is the SMILES notation for methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate?
The canonical SMILES for methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)CCCCCCCC(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-hydroxycyclododec-3-ene-1-carboxylate?
The InChIKey is LVMKNIWYJDMNCP-ZBJSNUHESA-N. The full InChI is InChI=1S/C27H44O6SSi/c1-26(2,3)35(5,6)33-21-22-19-23(28)15-11-8-7-9-14-18-27(20-22,25(29)32-4)34(30,31)24-16-12-10-13-17-24/h10,12-13,16-17,19,23,28H,7-9,11,14-15,18,20-21H2,1-6H3/b22-19+.
What are the key properties of methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate?
methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclododec-3-ene-1-carboxylate has a molecular weight of 524.80 g/mol, XLogP of 5.82, 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-hydroxycyclododec-3-ene-1-carboxylate is sourced from PubChem (CID 10602160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).