[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate

C28H34O5Si — CID 10838384

IUPAC[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1(OC(C)=O)C=C(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC1=O
InChIInChI=1S/C28H34O5Si/c1-22(29)33-28(31-5)21-23(18-19-26(28)30)13-12-20-32-34(27(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-19,21H,12-13,20H2,1-5H3
InChIKeyBXGOSYCMEMDRKV-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.31
Rot. Bonds9

About [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate

[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 10838384) has the molecular formula C28H34O5Si and a molecular weight of 478.66 g/mol. Its IUPAC name is [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID10838384
Molecular FormulaC28H34O5Si
Molecular Weight478.66 g/mol
Exact Mass478.22
IUPAC Name[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1(OC(C)=O)C=C(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC1=O
InChIInChI=1S/C28H34O5Si/c1-22(29)33-28(31-5)21-23(18-19-26(28)30)13-12-20-32-34(27(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-19,21H,12-13,20H2,1-5H3
InChIKeyBXGOSYCMEMDRKV-UHFFFAOYSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 10838384) is [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate is COC1(OC(C)=O)C=C(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC1=O.
What is the InChIKey of [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is BXGOSYCMEMDRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5Si/c1-22(29)33-28(31-5)21-23(18-19-26(28)30)13-12-20-32-34(27(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-19,21H,12-13,20H2,1-5H3.
What are the key properties of [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 478.66 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 10838384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).