[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol

C28H42INO2Si — CID 66762968

IUPAC[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2c(C(C)C)nc3c(c2I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1
InChIInChI=1S/C28H42INO2Si/c1-17(2)25-23(26(31)19-13-11-18(3)12-14-19)24(29)22-20(30-25)15-28(7,8)16-21(22)32-33(9,10)27(4,5)6/h11-14,17,21,26,31H,15-16H2,1-10H3/t21-,26?/m0/s1
InChIKeyKJHBQSRVZVDBCM-GVNKFJBHSA-N
MW579.64 g/mol
LogP8.24
Rot. Bonds5

About [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol

[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol (PubChem CID 66762968) has the molecular formula C28H42INO2Si and a molecular weight of 579.64 g/mol. Its IUPAC name is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol
PubChem CID66762968
Molecular FormulaC28H42INO2Si
Molecular Weight579.64 g/mol
Exact Mass579.20
IUPAC Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2c(C(C)C)nc3c(c2I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1
InChIInChI=1S/C28H42INO2Si/c1-17(2)25-23(26(31)19-13-11-18(3)12-14-19)24(29)22-20(30-25)15-28(7,8)16-21(22)32-33(9,10)27(4,5)6/h11-14,17,21,26,31H,15-16H2,1-10H3/t21-,26?/m0/s1
InChIKeyKJHBQSRVZVDBCM-GVNKFJBHSA-N
XLogP8.24
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol?
The IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol (CID 66762968) is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol is Cc1ccc(C(O)c2c(C(C)C)nc3c(c2I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1.
What is the InChIKey of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol?
The InChIKey is KJHBQSRVZVDBCM-GVNKFJBHSA-N. The full InChI is InChI=1S/C28H42INO2Si/c1-17(2)25-23(26(31)19-13-11-18(3)12-14-19)24(29)22-20(30-25)15-28(7,8)16-21(22)32-33(9,10)27(4,5)6/h11-14,17,21,26,31H,15-16H2,1-10H3/t21-,26?/m0/s1.
What are the key properties of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol?
[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol has a molecular weight of 579.64 g/mol, XLogP of 8.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 66762968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).