[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate

C35H42O8Si — CID 171122685

About [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate

[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate (PubChem CID 171122685) has the molecular formula C35H42O8Si and a molecular weight of 618.80 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate
• PubChem CID: 171122685
• Molecular Formula: C35H42O8Si
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.26
• IUPAC Name: [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate
• SMILES: C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H42O8Si/c1-7-22-39-31-30(43-33(37)26-20-18-24(2)19-21-26)29(42-34(38)32(31)41-25(3)36)23-40-44(35(4,5)6,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h7-21,29-32,34,38H,1,22-23H2,2-6H3/t29-,30+,31+,32-,34-/m1/s1
• InChIKey: YIPMOASLCALCGZ-BWMDDLPLSA-N
• XLogP: 4.32
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate (CID 171122685) is [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate is C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(=O)c1ccc(C)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate?

The InChIKey is YIPMOASLCALCGZ-BWMDDLPLSA-N. The full InChI is InChI=1S/C35H42O8Si/c1-7-22-39-31-30(43-33(37)26-20-18-24(2)19-21-26)29(42-34(38)32(31)41-25(3)36)23-40-44(35(4,5)6,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h7-21,29-32,34,38H,1,22-23H2,2-6H3/t29-,30+,31+,32-,34-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate?

[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate has a molecular weight of 618.80 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 171122685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).