methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate

C28H44O6SSi — CID 10840085

IUPACmethyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CCC/C=C\CCCC(O)/C=C(\CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H44O6SSi/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/h7-8,11,13-14,17-18,20,24,29H,9-10,12,15-16,19,21-22H2,1-6H3/b8-7-,23-20-
InChIKeyCGVNIQFGUUTZHV-HPQPYQJGSA-N
MW536.81 g/mol
LogP5.98
Rot. Bonds6

About methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate

methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate (PubChem CID 10840085) has the molecular formula C28H44O6SSi and a molecular weight of 536.81 g/mol. Its IUPAC name is methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate
PubChem CID10840085
Molecular FormulaC28H44O6SSi
Molecular Weight536.81 g/mol
Exact Mass536.26
IUPAC Namemethyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CCC/C=C\CCCC(O)/C=C(\CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H44O6SSi/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/h7-8,11,13-14,17-18,20,24,29H,9-10,12,15-16,19,21-22H2,1-6H3/b8-7-,23-20-
InChIKeyCGVNIQFGUUTZHV-HPQPYQJGSA-N
XLogP5.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 55.98
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 (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate?
The IUPAC name of methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate (CID 10840085) is methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate.
What is the SMILES notation for methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate?
The canonical SMILES for methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)CCC/C=C\CCCC(O)/C=C(\CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate?
The InChIKey is CGVNIQFGUUTZHV-HPQPYQJGSA-N. The full InChI is InChI=1S/C28H44O6SSi/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/h7-8,11,13-14,17-18,20,24,29H,9-10,12,15-16,19,21-22H2,1-6H3/b8-7-,23-20-.
What are the key properties of methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate?
methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate has a molecular weight of 536.81 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z,9Z)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotrideca-3,9-diene-1-carboxylate is sourced from PubChem (CID 10840085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).