4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile

C26H45NO5Si2 — CID 139247736

IUPAC4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(O)cc1[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C26H45NO5Si2/c1-17-24(32-34(11,12)26(5,6)7)23(31-33(9,10)25(2,3)4)15-22(30-17)19-14-20(28)18(16-27)13-21(19)29-8/h13-14,17,22-24,28H,15H2,1-12H3/t17-,22-,23-,24-/m1/s1
InChIKeyATDLDGZEXBJUPH-SFUZCSOBSA-N
MW507.82 g/mol
LogP6.90
Rot. Bonds6

About 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile

4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile (PubChem CID 139247736) has the molecular formula C26H45NO5Si2 and a molecular weight of 507.82 g/mol. Its IUPAC name is 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile
PubChem CID139247736
Molecular FormulaC26H45NO5Si2
Molecular Weight507.82 g/mol
Exact Mass507.28
IUPAC Name4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(O)cc1[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C26H45NO5Si2/c1-17-24(32-34(11,12)26(5,6)7)23(31-33(9,10)25(2,3)4)15-22(30-17)19-14-20(28)18(16-27)13-21(19)29-8/h13-14,17,22-24,28H,15H2,1-12H3/t17-,22-,23-,24-/m1/s1
InChIKeyATDLDGZEXBJUPH-SFUZCSOBSA-N
XLogP6.90
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.82
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-[(4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022444
[(4R,6R)-3-[(2R,4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-6-methoxy-2-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022715
[(4R,6R)-3-[(2S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-6-methoxy-2-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022559
3-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]phenol
CID 102266258
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
[(2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
CID 100975997
(2R,3S,4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyoxan-3-yl]oxy-2-methyloxan-4-ol
CID 24897800
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate
CID 24788005
4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxolane-2,3-diol
CID 20612986
tert-butyl-[(1R,2S,3R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-pyridin-4-ylcyclohexyl]oxy-dimethylsilane
CID 141339003

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile (CID 139247736) is 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)c(O)cc1[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O1.
What is the InChIKey of 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile?
The InChIKey is ATDLDGZEXBJUPH-SFUZCSOBSA-N. The full InChI is InChI=1S/C26H45NO5Si2/c1-17-24(32-34(11,12)26(5,6)7)23(31-33(9,10)25(2,3)4)15-22(30-17)19-14-20(28)18(16-27)13-21(19)29-8/h13-14,17,22-24,28H,15H2,1-12H3/t17-,22-,23-,24-/m1/s1.
What are the key properties of 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile?
4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile has a molecular weight of 507.82 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 139247736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).