2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate

C49H51ClO10 — CID 144812551

About 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate

2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 144812551) has the molecular formula C49H51ClO10 and a molecular weight of 835.39 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
• PubChem CID: 144812551
• Molecular Formula: C49H51ClO10
• Molecular Weight: 835.39 g/mol
• Exact Mass: 834.32
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
• SMILES: CCOc1ccc(Cc2cc([C@]34OC[C@](C(=O)OCOC(=O)C(C)(C)C)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1
• InChI: InChI=1S/C49H51ClO10/c1-5-53-40-24-21-34(22-25-40)27-38-28-39(23-26-41(38)50)49-44(56-31-37-19-13-8-14-20-37)42(54-29-35-15-9-6-10-16-35)43(55-30-36-17-11-7-12-18-36)48(60-49,32-59-49)46(52)58-33-57-45(51)47(2,3)4/h6-26,28,42-44H,5,27,29-33H2,1-4H3/t42-,43-,44+,48-,49-/m0/s1
• InChIKey: NCIRTSXWJJJRAS-NEWXVQTGSA-N
• XLogP: 9.13
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.39
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate (CID 144812551) is 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate is CCOc1ccc(Cc2cc([C@]34OC[C@](C(=O)OCOC(=O)C(C)(C)C)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?

The InChIKey is NCIRTSXWJJJRAS-NEWXVQTGSA-N. The full InChI is InChI=1S/C49H51ClO10/c1-5-53-40-24-21-34(22-25-40)27-38-28-39(23-26-41(38)50)49-44(56-31-37-19-13-8-14-20-37)42(54-29-35-15-9-6-10-16-35)43(55-30-36-17-11-7-12-18-36)48(60-49,32-59-49)46(52)58-33-57-45(51)47(2,3)4/h6-26,28,42-44H,5,27,29-33H2,1-4H3/t42-,43-,44+,48-,49-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?

2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 835.39 g/mol, XLogP of 9.13, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 144812551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).