methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate

C30H48O6SSi — CID 10864687

IUPACmethyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate
SMILESC=CCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)CC(CCCC=C)(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H48O6SSi/c1-9-11-14-18-26(31)22-25(24-36-38(7,8)29(3,4)5)23-30(28(32)35-6,21-17-12-10-2)37(33,34)27-19-15-13-16-20-27/h9-10,13,15-16,19-20,22,26,31H,1-2,11-12,14,17-18,21,23-24H2,3-8H3/b25-22+
InChIKeyNCERLIOEQIZGKM-YYDJUVGSSA-N
MW564.86 g/mol
LogP6.78
Rot. Bonds17

About methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate

methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate (PubChem CID 10864687) has the molecular formula C30H48O6SSi and a molecular weight of 564.86 g/mol. Its IUPAC name is methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate.

Molecular Properties

Compound Namemethyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate
PubChem CID10864687
Molecular FormulaC30H48O6SSi
Molecular Weight564.86 g/mol
Exact Mass564.29
IUPAC Namemethyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate
SMILESC=CCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)CC(CCCC=C)(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H48O6SSi/c1-9-11-14-18-26(31)22-25(24-36-38(7,8)29(3,4)5)23-30(28(32)35-6,21-17-12-10-2)37(33,34)27-19-15-13-16-20-27/h9-10,13,15-16,19-20,22,26,31H,1-2,11-12,14,17-18,21,23-24H2,3-8H3/b25-22+
InChIKeyNCERLIOEQIZGKM-YYDJUVGSSA-N
XLogP6.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate?
The IUPAC name of methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate (CID 10864687) is methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate.
What is the SMILES notation for methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate?
The canonical SMILES for methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate is C=CCCCC(O)/C=C(/CO[Si](C)(C)C(C)(C)C)CC(CCCC=C)(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate?
The InChIKey is NCERLIOEQIZGKM-YYDJUVGSSA-N. The full InChI is InChI=1S/C30H48O6SSi/c1-9-11-14-18-26(31)22-25(24-36-38(7,8)29(3,4)5)23-30(28(32)35-6,21-17-12-10-2)37(33,34)27-19-15-13-16-20-27/h9-10,13,15-16,19-20,22,26,31H,1-2,11-12,14,17-18,21,23-24H2,3-8H3/b25-22+.
What are the key properties of methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate?
methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate has a molecular weight of 564.86 g/mol, XLogP of 6.78, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2-pent-4-enylundeca-4,10-dienoate is sourced from PubChem (CID 10864687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).