(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one

C22H38O4Si — CID 52920734

IUPAC(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
SMILESCOc1ccc(CO[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O)cc1
InChIInChI=1S/C22H38O4Si/c1-16(14-26-27(8,9)22(4,5)6)21(17(2)18(3)23)25-15-19-10-12-20(24-7)13-11-19/h10-13,16-17,21H,14-15H2,1-9H3/t16-,17+,21-/m1/s1
InChIKeyPCSICODAZWEZLY-LLGFUMIMSA-N
MW394.63 g/mol
LogP5.46
Rot. Bonds10

About (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one

(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one (PubChem CID 52920734) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
PubChem CID52920734
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
SMILESCOc1ccc(CO[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O)cc1
InChIInChI=1S/C22H38O4Si/c1-16(14-26-27(8,9)22(4,5)6)21(17(2)18(3)23)25-15-19-10-12-20(24-7)13-11-19/h10-13,16-17,21H,14-15H2,1-9H3/t16-,17+,21-/m1/s1
InChIKeyPCSICODAZWEZLY-LLGFUMIMSA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one with MolForge

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Related Compounds

tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
CID 10985790
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920664
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
CID 154707062

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
The IUPAC name of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one (CID 52920734) is (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one.
What is the SMILES notation for (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
The canonical SMILES for (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one is COc1ccc(CO[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O)cc1.
What is the InChIKey of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
The InChIKey is PCSICODAZWEZLY-LLGFUMIMSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-16(14-26-27(8,9)22(4,5)6)21(17(2)18(3)23)25-15-19-10-12-20(24-7)13-11-19/h10-13,16-17,21H,14-15H2,1-9H3/t16-,17+,21-/m1/s1.
What are the key properties of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one has a molecular weight of 394.63 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one is sourced from PubChem (CID 52920734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).