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

C30H46INO3Si — CID 66762588

IUPAC(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol
SMILESCC(C)Oc1ccc([C@H](O)c2c(C(C)C)nc3c(c2I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1
InChIInChI=1S/C30H46INO3Si/c1-18(2)27-25(28(33)20-12-14-21(15-13-20)34-19(3)4)26(31)24-22(32-27)16-30(8,9)17-23(24)35-36(10,11)29(5,6)7/h12-15,18-19,23,28,33H,16-17H2,1-11H3/t23-,28-/m0/s1
InChIKeyAPGXGULIMATBPB-FIPFOOKPSA-N
MW623.69 g/mol
LogP8.71
Rot. Bonds7

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

(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol (PubChem CID 66762588) has the molecular formula C30H46INO3Si and a molecular weight of 623.69 g/mol. Its IUPAC name is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol.

Molecular Properties

Compound Name(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol
PubChem CID66762588
Molecular FormulaC30H46INO3Si
Molecular Weight623.69 g/mol
Exact Mass623.23
IUPAC Name(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol
SMILESCC(C)Oc1ccc([C@H](O)c2c(C(C)C)nc3c(c2I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C3)cc1
InChIInChI=1S/C30H46INO3Si/c1-18(2)27-25(28(33)20-12-14-21(15-13-20)34-19(3)4)26(31)24-22(32-27)16-30(8,9)17-23(24)35-36(10,11)29(5,6)7/h12-15,18-19,23,28,33H,16-17H2,1-11H3/t23-,28-/m0/s1
InChIKeyAPGXGULIMATBPB-FIPFOOKPSA-N
XLogP8.71
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol?
The IUPAC name of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol (CID 66762588) is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol.
What is the SMILES notation for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol?
The canonical SMILES for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol is CC(C)Oc1ccc([C@H](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 (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol?
The InChIKey is APGXGULIMATBPB-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H46INO3Si/c1-18(2)27-25(28(33)20-12-14-21(15-13-20)34-19(3)4)26(31)24-22(32-27)16-30(8,9)17-23(24)35-36(10,11)29(5,6)7/h12-15,18-19,23,28,33H,16-17H2,1-11H3/t23-,28-/m0/s1.
What are the key properties of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol?
(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol has a molecular weight of 623.69 g/mol, XLogP of 8.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol is sourced from PubChem (CID 66762588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).