3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one

C38H52O7Si — CID 85404241

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
SMILESCOc1ccc(COC2C(OCc3ccccc3)C(O)CC(=O)C(OCc3ccccc3)C(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
InChIInChI=1S/C38H52O7Si/c1-37(2,3)46(7,8)45-36-34(43-25-28-17-13-10-14-18-28)32(40)23-31(39)33(42-24-27-15-11-9-12-16-27)35(38(36,4)5)44-26-29-19-21-30(41-6)22-20-29/h9-22,31,33-36,39H,23-26H2,1-8H3
InChIKeyHPSJGKGTJRGIKY-UHFFFAOYSA-N
MW648.91 g/mol
LogP7.50
Rot. Bonds12

About 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one

3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one (PubChem CID 85404241) has the molecular formula C38H52O7Si and a molecular weight of 648.91 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
PubChem CID85404241
Molecular FormulaC38H52O7Si
Molecular Weight648.91 g/mol
Exact Mass648.35
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
SMILESCOc1ccc(COC2C(OCc3ccccc3)C(O)CC(=O)C(OCc3ccccc3)C(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
InChIInChI=1S/C38H52O7Si/c1-37(2,3)46(7,8)45-36-34(43-25-28-17-13-10-14-18-28)32(40)23-31(39)33(42-24-27-15-11-9-12-16-27)35(38(36,4)5)44-26-29-19-21-30(41-6)22-20-29/h9-22,31,33-36,39H,23-26H2,1-8H3
InChIKeyHPSJGKGTJRGIKY-UHFFFAOYSA-N
XLogP7.50
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one (CID 85404241) is 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one is COc1ccc(COC2C(OCc3ccccc3)C(O)CC(=O)C(OCc3ccccc3)C(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
The InChIKey is HPSJGKGTJRGIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O7Si/c1-37(2,3)46(7,8)45-36-34(43-25-28-17-13-10-14-18-28)32(40)23-31(39)33(42-24-27-15-11-9-12-16-27)35(38(36,4)5)44-26-29-19-21-30(41-6)22-20-29/h9-22,31,33-36,39H,23-26H2,1-8H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one has a molecular weight of 648.91 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one is sourced from PubChem (CID 85404241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).