(8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol

C32H46N6O6Si — CID 91112909

IUPAC(8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol
SMILESCC1COC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1N=[N+]=[N-].CC1OCC2OCC(C)[C@@H](N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C23H31N3O3Si.C9H15N3O3/c1-17-15-28-20(22(27)21(17)25-26-24)16-29-30(23(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-5-3-14-7-4-13-6(2)15-9(7)8(5)11-12-10/h5-14,17,20-22,27H,15-16H2,1-4H3;5-9H,3-4H2,1-2H3/t17?,20?,21-,22-;5?,6?,7?,8-,9-/m11/s1
InChIKeyVWLGBKUGJUOLCM-CIPGQRCYSA-N
MW638.84 g/mol
LogP5.10
Rot. Bonds7

About (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol

(8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol (PubChem CID 91112909) has the molecular formula C32H46N6O6Si and a molecular weight of 638.84 g/mol. Its IUPAC name is (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol.

Molecular Properties

Compound Name(8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol
PubChem CID91112909
Molecular FormulaC32H46N6O6Si
Molecular Weight638.84 g/mol
Exact Mass638.32
IUPAC Name(8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol
SMILESCC1COC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1N=[N+]=[N-].CC1OCC2OCC(C)[C@@H](N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C23H31N3O3Si.C9H15N3O3/c1-17-15-28-20(22(27)21(17)25-26-24)16-29-30(23(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-5-3-14-7-4-13-6(2)15-9(7)8(5)11-12-10/h5-14,17,20-22,27H,15-16H2,1-4H3;5-9H,3-4H2,1-2H3/t17?,20?,21-,22-;5?,6?,7?,8-,9-/m11/s1
InChIKeyVWLGBKUGJUOLCM-CIPGQRCYSA-N
XLogP5.10
TPSA163.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol with MolForge

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Related Compounds

(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918394
methyl (2S,3R,4S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 23255904
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91440035
(3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-(naphthalen-2-ylmethoxy)oxan-4-ol
CID 70996996
(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 102322669
7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59842213
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 51051087
(3S,4R)-4-azido-3-[tert-butyl(diphenyl)silyl]oxyoxolan-2-ol
CID 10738751

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol?
The IUPAC name of (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol (CID 91112909) is (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol.
What is the SMILES notation for (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol?
The canonical SMILES for (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol is CC1COC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1N=[N+]=[N-].CC1OCC2OCC(C)[C@@H](N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol?
The InChIKey is VWLGBKUGJUOLCM-CIPGQRCYSA-N. The full InChI is InChI=1S/C23H31N3O3Si.C9H15N3O3/c1-17-15-28-20(22(27)21(17)25-26-24)16-29-30(23(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-5-3-14-7-4-13-6(2)15-9(7)8(5)11-12-10/h5-14,17,20-22,27H,15-16H2,1-4H3;5-9H,3-4H2,1-2H3/t17?,20?,21-,22-;5?,6?,7?,8-,9-/m11/s1.
What are the key properties of (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol?
(8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol has a molecular weight of 638.84 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-8-azido-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxan-3-ol is sourced from PubChem (CID 91112909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).