[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate

C28H36O5SSi — CID 53253877

IUPAC[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESCC(C)(C)[Si](C)(C)OC1=CCCC(C2(COC(=O)/C=C/S(=O)(=O)c3ccccc3)C=CCC=C2)=C1
InChIInChI=1S/C28H36O5SSi/c1-27(2,3)35(4,5)33-24-14-12-13-23(21-24)28(18-10-7-11-19-28)22-32-26(29)17-20-34(30,31)25-15-8-6-9-16-25/h6,8-11,14-21H,7,12-13,22H2,1-5H3/b20-17+
InChIKeyVWGNOTPXHWPMPV-LVZFUZTISA-N
MW512.74 g/mol
LogP6.65
Rot. Bonds8

About [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate

[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate (PubChem CID 53253877) has the molecular formula C28H36O5SSi and a molecular weight of 512.74 g/mol. Its IUPAC name is [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate
PubChem CID53253877
Molecular FormulaC28H36O5SSi
Molecular Weight512.74 g/mol
Exact Mass512.21
IUPAC Name[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESCC(C)(C)[Si](C)(C)OC1=CCCC(C2(COC(=O)/C=C/S(=O)(=O)c3ccccc3)C=CCC=C2)=C1
InChIInChI=1S/C28H36O5SSi/c1-27(2,3)35(4,5)33-24-14-12-13-23(21-24)28(18-10-7-11-19-28)22-32-26(29)17-20-34(30,31)25-15-8-6-9-16-25/h6,8-11,14-21H,7,12-13,22H2,1-5H3/b20-17+
InChIKeyVWGNOTPXHWPMPV-LVZFUZTISA-N
XLogP6.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The IUPAC name of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate (CID 53253877) is [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate.
What is the SMILES notation for [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The canonical SMILES for [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate is CC(C)(C)[Si](C)(C)OC1=CCCC(C2(COC(=O)/C=C/S(=O)(=O)c3ccccc3)C=CCC=C2)=C1.
What is the InChIKey of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The InChIKey is VWGNOTPXHWPMPV-LVZFUZTISA-N. The full InChI is InChI=1S/C28H36O5SSi/c1-27(2,3)35(4,5)33-24-14-12-13-23(21-24)28(18-10-7-11-19-28)22-32-26(29)17-20-34(30,31)25-15-8-6-9-16-25/h6,8-11,14-21H,7,12-13,22H2,1-5H3/b20-17+.
What are the key properties of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate?
[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate has a molecular weight of 512.74 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate is sourced from PubChem (CID 53253877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).