[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol

C38H57NO4Si — CID 77228117

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c(C(O)c3ccc(C(C)(C)C)cc3)c(C3=CCOCC3)c2C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C38H57NO4Si/c1-36(2,3)28-13-11-27(12-14-28)35(40)33-31(25-15-19-41-20-16-25)32-29(39-34(33)26-17-21-42-22-18-26)23-38(7,8)24-30(32)43-44(9,10)37(4,5)6/h11-15,26,30,35,40H,16-24H2,1-10H3
InChIKeyBNBNYJKYSBWAFV-UHFFFAOYSA-N
MW619.96 g/mol
LogP9.19
Rot. Bonds6

About [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol

[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol (PubChem CID 77228117) has the molecular formula C38H57NO4Si and a molecular weight of 619.96 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol
PubChem CID77228117
Molecular FormulaC38H57NO4Si
Molecular Weight619.96 g/mol
Exact Mass619.41
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c(C(O)c3ccc(C(C)(C)C)cc3)c(C3=CCOCC3)c2C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C38H57NO4Si/c1-36(2,3)28-13-11-27(12-14-28)35(40)33-31(25-15-19-41-20-16-25)32-29(39-34(33)26-17-21-42-22-18-26)23-38(7,8)24-30(32)43-44(9,10)37(4,5)6/h11-15,26,30,35,40H,16-24H2,1-10H3
InChIKeyBNBNYJKYSBWAFV-UHFFFAOYSA-N
XLogP9.19
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.96
LogP ≤ 59.19
H-Bond Donors ≤ 51
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 [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol (CID 77228117) is [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol is CC1(C)Cc2nc(C3CCOCC3)c(C(O)c3ccc(C(C)(C)C)cc3)c(C3=CCOCC3)c2C(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
The InChIKey is BNBNYJKYSBWAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57NO4Si/c1-36(2,3)28-13-11-27(12-14-28)35(40)33-31(25-15-19-41-20-16-25)32-29(39-34(33)26-17-21-42-22-18-26)23-38(7,8)24-30(32)43-44(9,10)37(4,5)6/h11-15,26,30,35,40H,16-24H2,1-10H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol has a molecular weight of 619.96 g/mol, XLogP of 9.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol is sourced from PubChem (CID 77228117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).