4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

C23H32O5Si — CID 135061600

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESCOc1ccc(COC2=C3CC(=O)C=C3COCC2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H32O5Si/c1-23(2,3)29(5,6)28-21-15-26-14-17-11-18(24)12-20(17)22(21)27-13-16-7-9-19(25-4)10-8-16/h7-11,21H,12-15H2,1-6H3
InChIKeyHWSLEYLBZONFTL-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.79
Rot. Bonds6

About 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (PubChem CID 135061600) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
PubChem CID135061600
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESCOc1ccc(COC2=C3CC(=O)C=C3COCC2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H32O5Si/c1-23(2,3)29(5,6)28-21-15-26-14-17-11-18(24)12-20(17)22(21)27-13-16-7-9-19(25-4)10-8-16/h7-11,21H,12-15H2,1-6H3
InChIKeyHWSLEYLBZONFTL-UHFFFAOYSA-N
XLogP4.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (CID 135061600) is 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is COc1ccc(COC2=C3CC(=O)C=C3COCC2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The InChIKey is HWSLEYLBZONFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-23(2,3)29(5,6)28-21-15-26-14-17-11-18(24)12-20(17)22(21)27-13-16-7-9-19(25-4)10-8-16/h7-11,21H,12-15H2,1-6H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one has a molecular weight of 416.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is sourced from PubChem (CID 135061600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).