[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate

C31H52O9Si2 — CID 10031871

About [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate

[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate (PubChem CID 10031871) has the molecular formula C31H52O9Si2 and a molecular weight of 624.92 g/mol. Its IUPAC name is [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
• PubChem CID: 10031871
• Molecular Formula: C31H52O9Si2
• Molecular Weight: 624.92 g/mol
• Exact Mass: 624.31
• IUPAC Name: [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
• SMILES: CC(=O)OC1[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C31H52O9Si2/c1-20(32)36-25-26(37-21(2)33)28(39-41(10,11)30(4,5)6)24(35-19-23-17-15-14-16-18-23)29(27(25)38-22(3)34)40-42(12,13)31(7,8)9/h14-18,24-29H,19H2,1-13H3/t24?,25?,26-,27+,28-,29+
• InChIKey: KJKACMZAGOQRDB-PMVYINJXSA-N
• XLogP: 6.16
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.92
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate?

The IUPAC name of [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate (CID 10031871) is [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate.

What is the SMILES notation for [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate?

The canonical SMILES for [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate?

The InChIKey is KJKACMZAGOQRDB-PMVYINJXSA-N. The full InChI is InChI=1S/C31H52O9Si2/c1-20(32)36-25-26(37-21(2)33)28(39-41(10,11)30(4,5)6)24(35-19-23-17-15-14-16-18-23)29(27(25)38-22(3)34)40-42(12,13)31(7,8)9/h14-18,24-29H,19H2,1-13H3/t24?,25?,26-,27+,28-,29+.

What are the key properties of [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate?

[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate has a molecular weight of 624.92 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate is sourced from PubChem (CID 10031871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).