[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate

C24H46O6Si — CID 10072878

About [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate

[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate (PubChem CID 10072878) has the molecular formula C24H46O6Si and a molecular weight of 458.71 g/mol. Its IUPAC name is [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate
• PubChem CID: 10072878
• Molecular Formula: C24H46O6Si
• Molecular Weight: 458.71 g/mol
• Exact Mass: 458.31
• IUPAC Name: [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate
• SMILES: COCO[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)[C@H]1CCC=C[C@H]1OC)C(C)C
• InChI: InChI=1S/C24H46O6Si/c1-17(2)21(30-23(25)19-13-11-12-14-20(19)27-8)22(28-16-26-7)18(3)15-29-31(9,10)24(4,5)6/h12,14,17-22H,11,13,15-16H2,1-10H3/t18-,19+,20-,21+,22+/m1/s1
• InChIKey: HLFIOUPQIKYUEI-TWGBQZSLSA-N
• XLogP: 5.18
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate?

The IUPAC name of [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate (CID 10072878) is [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate.

What is the SMILES notation for [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate?

The canonical SMILES for [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate is COCO[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)[C@H]1CCC=C[C@H]1OC)C(C)C.

What is the InChIKey of [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate?

The InChIKey is HLFIOUPQIKYUEI-TWGBQZSLSA-N. The full InChI is InChI=1S/C24H46O6Si/c1-17(2)21(30-23(25)19-13-11-12-14-20(19)27-8)22(28-16-26-7)18(3)15-29-31(9,10)24(4,5)6/h12,14,17-22H,11,13,15-16H2,1-10H3/t18-,19+,20-,21+,22+/m1/s1.

What are the key properties of [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate?

[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate has a molecular weight of 458.71 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10072878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).