(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one

C37H44O5Si — CID 11753665

IUPAC(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
SMILESCOc1ccc(CO[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C37H44O5Si/c1-29(38)36(41-28-30-15-9-6-10-16-30)35(40-27-31-21-23-32(39-5)24-22-31)25-26-42-43(37(2,3)4,33-17-11-7-12-18-33)34-19-13-8-14-20-34/h6-24,35-36H,25-28H2,1-5H3/t35-,36+/m0/s1
InChIKeyJAWMNCRFBGYIMJ-MPQUPPDSSA-N
MW596.84 g/mol
LogP6.72
Rot. Bonds15

About (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one

(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one (PubChem CID 11753665) has the molecular formula C37H44O5Si and a molecular weight of 596.84 g/mol. Its IUPAC name is (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
PubChem CID11753665
Molecular FormulaC37H44O5Si
Molecular Weight596.84 g/mol
Exact Mass596.30
IUPAC Name(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
SMILESCOc1ccc(CO[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C37H44O5Si/c1-29(38)36(41-28-30-15-9-6-10-16-30)35(40-27-31-21-23-32(39-5)24-22-31)25-26-42-43(37(2,3)4,33-17-11-7-12-18-33)34-19-13-8-14-20-34/h6-24,35-36H,25-28H2,1-5H3/t35-,36+/m0/s1
InChIKeyJAWMNCRFBGYIMJ-MPQUPPDSSA-N
XLogP6.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
(3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
CID 11125575
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxybutanal
CID 11983684
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
CID 102380785
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one?
The IUPAC name of (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one (CID 11753665) is (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one.
What is the SMILES notation for (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one?
The canonical SMILES for (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one is COc1ccc(CO[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)C(C)=O)cc1.
What is the InChIKey of (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one?
The InChIKey is JAWMNCRFBGYIMJ-MPQUPPDSSA-N. The full InChI is InChI=1S/C37H44O5Si/c1-29(38)36(41-28-30-15-9-6-10-16-30)35(40-27-31-21-23-32(39-5)24-22-31)25-26-42-43(37(2,3)4,33-17-11-7-12-18-33)34-19-13-8-14-20-34/h6-24,35-36H,25-28H2,1-5H3/t35-,36+/m0/s1.
What are the key properties of (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one?
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one has a molecular weight of 596.84 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one is sourced from PubChem (CID 11753665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).