(3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

C25H31N3O5Si — CID 176734988

IUPAC(3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N=[N+]=[N-])C(=O)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H31N3O5Si/c1-24(2,3)34(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-16-19-21-22(33-25(4,5)32-21)20(27-28-26)23(29)31-19/h6-15,19-22H,16H2,1-5H3/t19-,20+,21+,22-/m1/s1
InChIKeyBDRSRAZDZRXBJO-CLAROIROSA-N
MW481.63 g/mol
LogP3.69
Rot. Bonds6

About (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

(3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 176734988) has the molecular formula C25H31N3O5Si and a molecular weight of 481.63 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID176734988
Molecular FormulaC25H31N3O5Si
Molecular Weight481.63 g/mol
Exact Mass481.20
IUPAC Name(3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N=[N+]=[N-])C(=O)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H31N3O5Si/c1-24(2,3)34(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-16-19-21-22(33-25(4,5)32-21)20(27-28-26)23(29)31-19/h6-15,19-22H,16H2,1-5H3/t19-,20+,21+,22-/m1/s1
InChIKeyBDRSRAZDZRXBJO-CLAROIROSA-N
XLogP3.69
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 176734988) is (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@@H]2[C@H](O1)[C@H](N=[N+]=[N-])C(=O)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is BDRSRAZDZRXBJO-CLAROIROSA-N. The full InChI is InChI=1S/C25H31N3O5Si/c1-24(2,3)34(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-16-19-21-22(33-25(4,5)32-21)20(27-28-26)23(29)31-19/h6-15,19-22H,16H2,1-5H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 481.63 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 176734988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).