(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C36H69NO10Si2 — CID 177497997

About (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 177497997) has the molecular formula C36H69NO10Si2 and a molecular weight of 732.12 g/mol. Its IUPAC name is (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• PubChem CID: 177497997
• Molecular Formula: C36H69NO10Si2
• Molecular Weight: 732.12 g/mol
• Exact Mass: 731.45
• IUPAC Name: (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C36H69NO10Si2/c1-22-19-36(41-13,46-24(3)23(22)2)29(38)31(39)37-32-28-27(42-21-43-32)30(40-12)35(10,11)26(45-28)18-25(47-49(16,17)34(7,8)9)20-44-48(14,15)33(4,5)6/h23-30,32,38H,1,18-21H2,2-17H3,(H,37,39)/t23-,24-,25-,26-,27+,28+,29-,30-,32+,36-/m1/s1
• InChIKey: SVJYOABFKRKXBH-MLGUHRHOSA-N
• XLogP: 6.12
• TPSA: 123.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.12
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The IUPAC name of (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 177497997) is (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

What is the SMILES notation for (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The canonical SMILES for (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The InChIKey is SVJYOABFKRKXBH-MLGUHRHOSA-N. The full InChI is InChI=1S/C36H69NO10Si2/c1-22-19-36(41-13,46-24(3)23(22)2)29(38)31(39)37-32-28-27(42-21-43-32)30(40-12)35(10,11)26(45-28)18-25(47-49(16,17)34(7,8)9)20-44-48(14,15)33(4,5)6/h23-30,32,38H,1,18-21H2,2-17H3,(H,37,39)/t23-,24-,25-,26-,27+,28+,29-,30-,32+,36-/m1/s1.

What are the key properties of (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 732.12 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 177497997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).