(3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol

C23H41N3O9Si — CID 135083042

IUPAC(3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol
SMILESC=CCO[C@@H]1C(C2O[C@H](O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C23H41N3O9Si/c1-9-10-30-16-13(17-15(28)18-19(20(29)32-17)34-23(5,6)33-18)12(11-27)31-21(14(16)25-26-24)35-36(7,8)22(2,3)4/h9,12-21,27-29H,1,10-11H2,2-8H3/t12-,13?,14-,15+,16-,17?,18-,19-,20+,21+/m1/s1
InChIKeyDLQISJCDMILGBY-VWGKGYAASA-N
MW531.68 g/mol
LogP2.19
Rot. Bonds8

About (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol

(3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol (PubChem CID 135083042) has the molecular formula C23H41N3O9Si and a molecular weight of 531.68 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol
PubChem CID135083042
Molecular FormulaC23H41N3O9Si
Molecular Weight531.68 g/mol
Exact Mass531.26
IUPAC Name(3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol
SMILESC=CCO[C@@H]1C(C2O[C@H](O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C23H41N3O9Si/c1-9-10-30-16-13(17-15(28)18-19(20(29)32-17)34-23(5,6)33-18)12(11-27)31-21(14(16)25-26-24)35-36(7,8)22(2,3)4/h9,12-21,27-29H,1,10-11H2,2-8H3/t12-,13?,14-,15+,16-,17?,18-,19-,20+,21+/m1/s1
InChIKeyDLQISJCDMILGBY-VWGKGYAASA-N
XLogP2.19
TPSA164.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol?
The IUPAC name of (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol (CID 135083042) is (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol.
What is the SMILES notation for (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol?
The canonical SMILES for (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol is C=CCO[C@@H]1C(C2O[C@H](O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N=[N+]=[N-].
What is the InChIKey of (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol?
The InChIKey is DLQISJCDMILGBY-VWGKGYAASA-N. The full InChI is InChI=1S/C23H41N3O9Si/c1-9-10-30-16-13(17-15(28)18-19(20(29)32-17)34-23(5,6)33-18)12(11-27)31-21(14(16)25-26-24)35-36(7,8)22(2,3)4/h9,12-21,27-29H,1,10-11H2,2-8H3/t12-,13?,14-,15+,16-,17?,18-,19-,20+,21+/m1/s1.
What are the key properties of (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol?
(3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol has a molecular weight of 531.68 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol is sourced from PubChem (CID 135083042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).