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

C34H46INO3Si — CID 66761634

IUPAC(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol
SMILESCC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(OCc3ccccc3)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C34H46INO3Si/c1-22(2)31-29(32(37)24-15-17-25(18-16-24)38-21-23-13-11-10-12-14-23)30(35)28-26(36-31)19-34(6,7)20-27(28)39-40(8,9)33(3,4)5/h10-18,22,27,32,37H,19-21H2,1-9H3/t27-,32+/m0/s1
InChIKeyUCEZFAWWMGJZPZ-QVWWMRLHSA-N
MW671.74 g/mol
LogP9.51
Rot. Bonds8

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

(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol (PubChem CID 66761634) has the molecular formula C34H46INO3Si and a molecular weight of 671.74 g/mol. Its IUPAC name is (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol.

Molecular Properties

Compound Name(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol
PubChem CID66761634
Molecular FormulaC34H46INO3Si
Molecular Weight671.74 g/mol
Exact Mass671.23
IUPAC Name(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol
SMILESCC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(OCc3ccccc3)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C34H46INO3Si/c1-22(2)31-29(32(37)24-15-17-25(18-16-24)38-21-23-13-11-10-12-14-23)30(35)28-26(36-31)19-34(6,7)20-27(28)39-40(8,9)33(3,4)5/h10-18,22,27,32,37H,19-21H2,1-9H3/t27-,32+/m0/s1
InChIKeyUCEZFAWWMGJZPZ-QVWWMRLHSA-N
XLogP9.51
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 59.51
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 (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol?
The IUPAC name of (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol (CID 66761634) is (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol.
What is the SMILES notation for (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol?
The canonical SMILES for (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol is CC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(OCc3ccccc3)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol?
The InChIKey is UCEZFAWWMGJZPZ-QVWWMRLHSA-N. The full InChI is InChI=1S/C34H46INO3Si/c1-22(2)31-29(32(37)24-15-17-25(18-16-24)38-21-23-13-11-10-12-14-23)30(35)28-26(36-31)19-34(6,7)20-27(28)39-40(8,9)33(3,4)5/h10-18,22,27,32,37H,19-21H2,1-9H3/t27-,32+/m0/s1.
What are the key properties of (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol?
(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol has a molecular weight of 671.74 g/mol, XLogP of 9.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-phenylmethoxyphenyl)methanol is sourced from PubChem (CID 66761634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).