[(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C28H37N3O4Si — CID 176734969

IUPAC[(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESC=CCC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C28H37N3O4Si/c1-7-14-22-24(30-31-29)26-25(34-28(5,6)35-26)23(33-22)19-32-36(27(2,3)4,20-15-10-8-11-16-20)21-17-12-9-13-18-21/h7-13,15-18,22-26H,1,14,19H2,2-6H3/t22?,23-,24-,25+,26-/m1/s1
InChIKeyNXVZJPHZQDQUBA-YWNBMJLQSA-N
MW507.71 g/mol
LogP5.11
Rot. Bonds8

About [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 176734969) has the molecular formula C28H37N3O4Si and a molecular weight of 507.71 g/mol. Its IUPAC name is [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID176734969
Molecular FormulaC28H37N3O4Si
Molecular Weight507.71 g/mol
Exact Mass507.26
IUPAC Name[(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESC=CCC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C28H37N3O4Si/c1-7-14-22-24(30-31-29)26-25(34-28(5,6)35-26)23(33-22)19-32-36(27(2,3)4,20-15-10-8-11-16-20)21-17-12-9-13-18-21/h7-13,15-18,22-26H,1,14,19H2,2-6H3/t22?,23-,24-,25+,26-/m1/s1
InChIKeyNXVZJPHZQDQUBA-YWNBMJLQSA-N
XLogP5.11
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.71
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

[(2S)-2-azido-2-[(4R,5S)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethoxy]-tert-butyl-diphenylsilane
CID 42597620
3-[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]propoxy-tert-butyl-diphenylsilane
CID 71514367
[(1S)-3-azido-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-diphenylsilane
CID 10575080
[(3R,4R)-5-azido-3,4-dimethoxy-6-methyloxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 58678939
[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 58679003
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
[(3R,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 59765611
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-amine
CID 69182839
[(3S,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 71072338
1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone
CID 176734980
(3aS,6R,7aR)-6-azido-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 176778007
[(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 176778018

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 176734969) is [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is C=CCC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is NXVZJPHZQDQUBA-YWNBMJLQSA-N. The full InChI is InChI=1S/C28H37N3O4Si/c1-7-14-22-24(30-31-29)26-25(34-28(5,6)35-26)23(33-22)19-32-36(27(2,3)4,20-15-10-8-11-16-20)21-17-12-9-13-18-21/h7-13,15-18,22-26H,1,14,19H2,2-6H3/t22?,23-,24-,25+,26-/m1/s1.
What are the key properties of [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 507.71 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7R,7aR)-7-azido-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 176734969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).