methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate

C26H42O7SSi — CID 11752847

IUPACmethyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate
SMILESCOC(=O)C(CC[C@H](/C=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H42O7SSi/c1-26(2,3)35(5,6)33-21(13-12-20-32-24-16-10-11-19-31-24)17-18-23(25(27)30-4)34(28,29)22-14-8-7-9-15-22/h7-9,12-15,21,23-24H,10-11,16-20H2,1-6H3/b13-12+/t21-,23?,24?/m0/s1
InChIKeyJBXPIAPOVQELTG-QBWQAWKESA-N
MW526.77 g/mol
LogP5.27
Rot. Bonds12

About methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate

methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate (PubChem CID 11752847) has the molecular formula C26H42O7SSi and a molecular weight of 526.77 g/mol. Its IUPAC name is methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate
PubChem CID11752847
Molecular FormulaC26H42O7SSi
Molecular Weight526.77 g/mol
Exact Mass526.24
IUPAC Namemethyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate
SMILESCOC(=O)C(CC[C@H](/C=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H42O7SSi/c1-26(2,3)35(5,6)33-21(13-12-20-32-24-16-10-11-19-31-24)17-18-23(25(27)30-4)34(28,29)22-14-8-7-9-15-22/h7-9,12-15,21,23-24H,10-11,16-20H2,1-6H3/b13-12+/t21-,23?,24?/m0/s1
InChIKeyJBXPIAPOVQELTG-QBWQAWKESA-N
XLogP5.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one
CID 134872523
(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,5-dimethyl-1,3-dioxan-4-one
CID 134889391
[(Z)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate
CID 142742367
methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
CID 142742370
(5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one
CID 10884536
(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one
CID 11124860
methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate
CID 11135620
[(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]prop-2-enyl] ethyl carbonate
CID 11360647
2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde
CID 11476200
Tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 11761987
[(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 15466793
methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate
CID 53381243

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate?
The IUPAC name of methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate (CID 11752847) is methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate.
What is the SMILES notation for methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate?
The canonical SMILES for methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate is COC(=O)C(CC[C@H](/C=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate?
The InChIKey is JBXPIAPOVQELTG-QBWQAWKESA-N. The full InChI is InChI=1S/C26H42O7SSi/c1-26(2,3)35(5,6)33-21(13-12-20-32-24-16-10-11-19-31-24)17-18-23(25(27)30-4)34(28,29)22-14-8-7-9-15-22/h7-9,12-15,21,23-24H,10-11,16-20H2,1-6H3/b13-12+/t21-,23?,24?/m0/s1.
What are the key properties of methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate?
methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate has a molecular weight of 526.77 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate is sourced from PubChem (CID 11752847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).