(2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile

C78H96N4O28 — CID 158458821

About (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile

(2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile (PubChem CID 158458821) has the molecular formula C78H96N4O28 and a molecular weight of 1537.63 g/mol. Its IUPAC name is (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile
• PubChem CID: 158458821
• Molecular Formula: C78H96N4O28
• Molecular Weight: 1537.63 g/mol
• Exact Mass: 1536.62
• IUPAC Name: (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile
• SMILES: CC1(C)OC2[C@@H](OC(C#N)[C@@H](O)[C@H]2OCc2ccccc2)O1.CC1(C)OC2[C@@H](OC(C(N)=O)[C@@H](O)[C@H]2OCc2ccccc2)O1.CC1(C)OC2[C@H](O[C@H]([C@@H](O)C#N)[C@H]2OCc2ccccc2)O1.COC(=O)C1O[C@H]2OC(C)(C)OC2[C@H](OCc2ccccc2)[C@@H]1O.N#CC1O[C@@H](O)C(O)[C@H](OCc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C17H22O7.C16H21NO6.2C16H19NO5.C13H15NO5/c1-17(2)23-14-12(21-9-10-7-5-4-6-8-10)11(18)13(15(19)20-3)22-16(14)24-17;1-16(2)22-13-11(20-8-9-6-4-3-5-7-9)10(18)12(14(17)19)21-15(13)23-16;1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(18)11(8-17)20-15(14)22-16;1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16;14-6-9-10(15)12(11(16)13(17)19-9)18-7-8-4-2-1-3-5-8/h4-8,11-14,16,18H,9H2,1-3H3;3-7,10-13,15,18H,8H2,1-2H3,(H2,17,19);2*3-7,11-15,18H,9H2,1-2H3;1-5,9-13,15-17H,7H2/t11-,12+,13?,14?,16-;10-,11+,12?,13?,15-;11?,12-,13-,14?,15+;11-,12+,13+,14?,15+;9?,10-,11?,12-,13-/m00101/s1
• InChIKey: HEXFBYDQKXTVGR-WVQPUETRSA-N
• XLogP: 3.48
• TPSA: 448.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile?

The IUPAC name of (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile (CID 158458821) is (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile.

What is the SMILES notation for (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile?

The canonical SMILES for (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile is CC1(C)OC2[C@@H](OC(C#N)[C@@H](O)[C@H]2OCc2ccccc2)O1.CC1(C)OC2[C@@H](OC(C(N)=O)[C@@H](O)[C@H]2OCc2ccccc2)O1.CC1(C)OC2[C@H](O[C@H]([C@@H](O)C#N)[C@H]2OCc2ccccc2)O1.COC(=O)C1O[C@H]2OC(C)(C)OC2[C@H](OCc2ccccc2)[C@@H]1O.N#CC1O[C@@H](O)C(O)[C@H](OCc2ccccc2)[C@@H]1O.

What is the InChIKey of (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile?

The InChIKey is HEXFBYDQKXTVGR-WVQPUETRSA-N. The full InChI is InChI=1S/C17H22O7.C16H21NO6.2C16H19NO5.C13H15NO5/c1-17(2)23-14-12(21-9-10-7-5-4-6-8-10)11(18)13(15(19)20-3)22-16(14)24-17;1-16(2)22-13-11(20-8-9-6-4-3-5-7-9)10(18)12(14(17)19)21-15(13)23-16;1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(18)11(8-17)20-15(14)22-16;1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16;14-6-9-10(15)12(11(16)13(17)19-9)18-7-8-4-2-1-3-5-8/h4-8,11-14,16,18H,9H2,1-3H3;3-7,10-13,15,18H,8H2,1-2H3,(H2,17,19);2*3-7,11-15,18H,9H2,1-2H3;1-5,9-13,15-17H,7H2/t11-,12+,13?,14?,16-;10-,11+,12?,13?,15-;11?,12-,13-,14?,15+;11-,12+,13+,14?,15+;9?,10-,11?,12-,13-/m00101/s1.

What are the key properties of (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile?

(2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile has a molecular weight of 1537.63 g/mol, XLogP of 3.48, 18 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile;(3aS,6R,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile;(3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxamide;methyl (3aS,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate;(3R,4R,6R)-3,5,6-trihydroxy-4-phenylmethoxyoxane-2-carbonitrile is sourced from PubChem (CID 158458821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).