(2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol

C38H59NO5Si — CID 59900188

About (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol

(2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol (PubChem CID 59900188) has the molecular formula C38H59NO5Si and a molecular weight of 637.98 g/mol. Its IUPAC name is (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
• PubChem CID: 59900188
• Molecular Formula: C38H59NO5Si
• Molecular Weight: 637.98 g/mol
• Exact Mass: 637.42
• IUPAC Name: (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
• SMILES: C/C=C\O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(OCCCCCCCCCC)[C@H]1N=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H59NO5Si/c1-8-10-11-12-13-14-15-22-28-41-36-34(39-33(30-23-18-16-19-24-30)31-25-20-17-21-26-31)37(42-27-9-2)44-32(35(36)40)29-43-45(6,7)38(3,4)5/h9,16-21,23-27,32,34-37,40H,8,10-15,22,28-29H2,1-7H3/b27-9-/t32-,34-,35-,36?,37+/m1/s1
• InChIKey: BEYBMSIDJUEPDH-GKVWIQDXSA-N
• XLogP: 9.08
• TPSA: 69.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.98
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?

The IUPAC name of (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol (CID 59900188) is (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol.

What is the SMILES notation for (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?

The canonical SMILES for (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol is C/C=C\O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(OCCCCCCCCCC)[C@H]1N=C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?

The InChIKey is BEYBMSIDJUEPDH-GKVWIQDXSA-N. The full InChI is InChI=1S/C38H59NO5Si/c1-8-10-11-12-13-14-15-22-28-41-36-34(39-33(30-23-18-16-19-24-30)31-25-20-17-21-26-31)37(42-27-9-2)44-32(35(36)40)29-43-45(6,7)38(3,4)5/h9,16-21,23-27,32,34-37,40H,8,10-15,22,28-29H2,1-7H3/b27-9-/t32-,34-,35-,36?,37+/m1/s1.

What are the key properties of (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?

(2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol has a molecular weight of 637.98 g/mol, XLogP of 9.08, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol is sourced from PubChem (CID 59900188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).