[(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane

C53H59NO6Si — CID 134843276

IUPAC[(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
SMILESCOC1=CCON(Cc2ccccc2)[C@H]1[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C53H59NO6Si/c1-53(2,3)61(46-31-19-9-20-32-46,47-33-21-10-22-34-47)60-41-49(56-38-43-25-13-6-14-26-43)51(57-39-44-27-15-7-16-28-44)52(58-40-45-29-17-8-18-30-45)50-48(55-4)35-36-59-54(50)37-42-23-11-5-12-24-42/h5-35,49-52H,36-41H2,1-4H3/t49-,50-,51-,52+/m1/s1
InChIKeyAOQPOKVQRLUAEJ-CFDCPWJMSA-N
MW834.14 g/mol
LogP9.67
Rot. Bonds20

About [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane

[(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane (PubChem CID 134843276) has the molecular formula C53H59NO6Si and a molecular weight of 834.14 g/mol. Its IUPAC name is [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
PubChem CID134843276
Molecular FormulaC53H59NO6Si
Molecular Weight834.14 g/mol
Exact Mass833.41
IUPAC Name[(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
SMILESCOC1=CCON(Cc2ccccc2)[C@H]1[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C53H59NO6Si/c1-53(2,3)61(46-31-19-9-20-32-46,47-33-21-10-22-34-47)60-41-49(56-38-43-25-13-6-14-26-43)51(57-39-44-27-15-7-16-28-44)52(58-40-45-29-17-8-18-30-45)50-48(55-4)35-36-59-54(50)37-42-23-11-5-12-24-42/h5-35,49-52H,36-41H2,1-4H3/t49-,50-,51-,52+/m1/s1
InChIKeyAOQPOKVQRLUAEJ-CFDCPWJMSA-N
XLogP9.67
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.14
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 15663029
[(2R,3S,4R,5R,6S)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 16088693
[(2S,3R,4R,5R,6S)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 16088703
(3S,4S,5S,6R,7R)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 16220601
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(2R,3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 25229417
N-benzyl-N-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]hydroxylamine
CID 101165637
(5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 101504423
(3R,4R,5S,6R,7R)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 101553999
N-benzyl-N-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hydroxylamine
CID 102423157
(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 134833205

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane (CID 134843276) is [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane is COC1=CCON(Cc2ccccc2)[C@H]1[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane?
The InChIKey is AOQPOKVQRLUAEJ-CFDCPWJMSA-N. The full InChI is InChI=1S/C53H59NO6Si/c1-53(2,3)61(46-31-19-9-20-32-46,47-33-21-10-22-34-47)60-41-49(56-38-43-25-13-6-14-26-43)51(57-39-44-27-15-7-16-28-44)52(58-40-45-29-17-8-18-30-45)50-48(55-4)35-36-59-54(50)37-42-23-11-5-12-24-42/h5-35,49-52H,36-41H2,1-4H3/t49-,50-,51-,52+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane?
[(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane has a molecular weight of 834.14 g/mol, XLogP of 9.67, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 134843276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).