[(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

C44H46O7 — CID 59226806

About [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

[(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (PubChem CID 59226806) has the molecular formula C44H46O7 and a molecular weight of 686.85 g/mol. Its IUPAC name is [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

Molecular Properties

• Compound Name: [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
• PubChem CID: 59226806
• Molecular Formula: C44H46O7
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.32
• IUPAC Name: [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
• SMILES: CCOc1ccc(Cc2cc(C34OCC(CO)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1
• InChI: InChI=1S/C44H46O7/c1-3-46-39-23-20-33(21-24-39)25-37-26-38(22-19-32(37)2)44-42(49-29-36-17-11-6-12-18-36)40(47-27-34-13-7-4-8-14-34)41(43(30-45,51-44)31-50-44)48-28-35-15-9-5-10-16-35/h4-24,26,40-42,45H,3,25,27-31H2,1-2H3/t40-,41-,42?,43?,44?/m0/s1
• InChIKey: NMAVOICGJTWNEX-DKZYYTLXSA-N
• XLogP: 7.69
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

The IUPAC name of [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (CID 59226806) is [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

What is the SMILES notation for [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

The canonical SMILES for [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is CCOc1ccc(Cc2cc(C34OCC(CO)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1.

What is the InChIKey of [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

The InChIKey is NMAVOICGJTWNEX-DKZYYTLXSA-N. The full InChI is InChI=1S/C44H46O7/c1-3-46-39-23-20-33(21-24-39)25-37-26-38(22-19-32(37)2)44-42(49-29-36-17-11-6-12-18-36)40(47-27-34-13-7-4-8-14-34)41(43(30-45,51-44)31-50-44)48-28-35-15-9-5-10-16-35/h4-24,26,40-42,45H,3,25,27-31H2,1-2H3/t40-,41-,42?,43?,44?/m0/s1.

What are the key properties of [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

[(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol has a molecular weight of 686.85 g/mol, XLogP of 7.69, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is sourced from PubChem (CID 59226806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).