[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate

C26H30O5Si — CID 134982043

IUPAC[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1(OC(C)=O)C=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC1=O
InChIInChI=1S/C26H30O5Si/c1-20(27)31-26(29-5)17-16-21(18-24(26)28)19-30-32(25(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,19H2,1-5H3
InChIKeyKCSUCKXMGNSNHO-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.53
Rot. Bonds7

About [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate

[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 134982043) has the molecular formula C26H30O5Si and a molecular weight of 450.61 g/mol. Its IUPAC name is [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID134982043
Molecular FormulaC26H30O5Si
Molecular Weight450.61 g/mol
Exact Mass450.19
IUPAC Name[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1(OC(C)=O)C=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC1=O
InChIInChI=1S/C26H30O5Si/c1-20(27)31-26(29-5)17-16-21(18-24(26)28)19-30-32(25(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,19H2,1-5H3
InChIKeyKCSUCKXMGNSNHO-UHFFFAOYSA-N
XLogP3.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 134982043) is [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate is COC1(OC(C)=O)C=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC1=O.
What is the InChIKey of [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is KCSUCKXMGNSNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5Si/c1-20(27)31-26(29-5)17-16-21(18-24(26)28)19-30-32(25(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,19H2,1-5H3.
What are the key properties of [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 450.61 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 134982043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).