2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one

C33H40O3Si — CID 155930215

IUPAC2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](OCCCC1=CCC(COCc2ccccc2)CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40O3Si/c1-33(2,3)37(30-17-9-5-10-18-30,31-19-11-6-12-20-31)36-23-13-16-29-22-21-28(24-32(29)34)26-35-25-27-14-7-4-8-15-27/h4-12,14-15,17-20,22,28H,13,16,21,23-26H2,1-3H3
InChIKeyCGKMJOFHIBTYBU-UHFFFAOYSA-N
MW512.77 g/mol
LogP6.47
Rot. Bonds11

About 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one

2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one (PubChem CID 155930215) has the molecular formula C33H40O3Si and a molecular weight of 512.77 g/mol. Its IUPAC name is 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one
PubChem CID155930215
Molecular FormulaC33H40O3Si
Molecular Weight512.77 g/mol
Exact Mass512.27
IUPAC Name2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](OCCCC1=CCC(COCc2ccccc2)CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40O3Si/c1-33(2,3)37(30-17-9-5-10-18-30,31-19-11-6-12-20-31)36-23-13-16-29-22-21-28(24-32(29)34)26-35-25-27-14-7-4-8-15-27/h4-12,14-15,17-20,22,28H,13,16,21,23-26H2,1-3H3
InChIKeyCGKMJOFHIBTYBU-UHFFFAOYSA-N
XLogP6.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one (CID 155930215) is 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one is CC(C)(C)[Si](OCCCC1=CCC(COCc2ccccc2)CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one?
The InChIKey is CGKMJOFHIBTYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O3Si/c1-33(2,3)37(30-17-9-5-10-18-30,31-19-11-6-12-20-31)36-23-13-16-29-22-21-28(24-32(29)34)26-35-25-27-14-7-4-8-15-27/h4-12,14-15,17-20,22,28H,13,16,21,23-26H2,1-3H3.
What are the key properties of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one?
2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one has a molecular weight of 512.77 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(phenylmethoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 155930215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).