(2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile

C34H46N4O8Si — CID 100945973

About (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile

(2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile (PubChem CID 100945973) has the molecular formula C34H46N4O8Si and a molecular weight of 666.85 g/mol. Its IUPAC name is (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile.

Molecular Properties

• Compound Name: (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile
• PubChem CID: 100945973
• Molecular Formula: C34H46N4O8Si
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.31
• IUPAC Name: (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile
• SMILES: COCO[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@](N=[N+]=[N-])([C@H](O)C#N)[C@@H]2OC(C)(C)O[C@@H]2C12COC(C)(C)O2
• InChI: InChI=1S/C34H46N4O8Si/c1-30(2,3)47(23-15-11-9-12-16-23,24-17-13-10-14-18-24)43-20-25-27(41-22-40-8)33(21-42-31(4,5)46-33)28-29(45-32(6,7)44-28)34(25,37-38-36)26(39)19-35/h9-18,25-29,39H,20-22H2,1-8H3/t25-,26+,27+,28-,29+,33?,34-/m0/s1
• InChIKey: MNMZPCMWJYSZGC-CKUOJHRYSA-N
• XLogP: 4.16
• TPSA: 157.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile?

The IUPAC name of (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile (CID 100945973) is (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile.

What is the SMILES notation for (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile?

The canonical SMILES for (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile is COCO[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@](N=[N+]=[N-])([C@H](O)C#N)[C@@H]2OC(C)(C)O[C@@H]2C12COC(C)(C)O2.

What is the InChIKey of (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile?

The InChIKey is MNMZPCMWJYSZGC-CKUOJHRYSA-N. The full InChI is InChI=1S/C34H46N4O8Si/c1-30(2,3)47(23-15-11-9-12-16-23,24-17-13-10-14-18-24)43-20-25-27(41-22-40-8)33(21-42-31(4,5)46-33)28-29(45-32(6,7)44-28)34(25,37-38-36)26(39)19-35/h9-18,25-29,39H,20-22H2,1-8H3/t25-,26+,27+,28-,29+,33?,34-/m0/s1.

What are the key properties of (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile?

(2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile has a molecular weight of 666.85 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3'aS,4'S,5'S,6'R,7'aS)-4'-azido-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,5,6,7a-tetrahydro-1,3-benzodioxole]-4'-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 100945973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).