methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate

C27H42O9SSi — CID 132553822

IUPACmethyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
SMILESC=CC(CCC(C(=O)OC)S(=O)(=O)c1ccccc1)O[Si](OCC(=C)COC(=O)OCC)(C(C)C)C(C)C
InChIInChI=1S/C27H42O9SSi/c1-9-23(16-17-25(26(28)32-8)37(30,31)24-14-12-11-13-15-24)36-38(20(3)4,21(5)6)35-19-22(7)18-34-27(29)33-10-2/h9,11-15,20-21,23,25H,1,7,10,16-19H2,2-6,8H3
InChIKeyLHYJXVBOHHFNGU-UHFFFAOYSA-N
MW570.78 g/mol
LogP5.36
Rot. Bonds17

About methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate

methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate (PubChem CID 132553822) has the molecular formula C27H42O9SSi and a molecular weight of 570.78 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
PubChem CID132553822
Molecular FormulaC27H42O9SSi
Molecular Weight570.78 g/mol
Exact Mass570.23
IUPAC Namemethyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
SMILESC=CC(CCC(C(=O)OC)S(=O)(=O)c1ccccc1)O[Si](OCC(=C)COC(=O)OCC)(C(C)C)C(C)C
InChIInChI=1S/C27H42O9SSi/c1-9-23(16-17-25(26(28)32-8)37(30,31)24-14-12-11-13-15-24)36-38(20(3)4,21(5)6)35-19-22(7)18-34-27(29)33-10-2/h9,11-15,20-21,23,25H,1,7,10,16-19H2,2-6,8H3
InChIKeyLHYJXVBOHHFNGU-UHFFFAOYSA-N
XLogP5.36
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate (CID 132553822) is methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate is C=CC(CCC(C(=O)OC)S(=O)(=O)c1ccccc1)O[Si](OCC(=C)COC(=O)OCC)(C(C)C)C(C)C.
What is the InChIKey of methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?
The InChIKey is LHYJXVBOHHFNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O9SSi/c1-9-23(16-17-25(26(28)32-8)37(30,31)24-14-12-11-13-15-24)36-38(20(3)4,21(5)6)35-19-22(7)18-34-27(29)33-10-2/h9,11-15,20-21,23,25H,1,7,10,16-19H2,2-6,8H3.
What are the key properties of methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?
methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate has a molecular weight of 570.78 g/mol, XLogP of 5.36, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate is sourced from PubChem (CID 132553822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).