2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol

C44H46ClNO7 — CID 118377944

About 2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol

2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol (PubChem CID 118377944) has the molecular formula C44H46ClNO7 and a molecular weight of 736.31 g/mol. Its IUPAC name is 2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol
• PubChem CID: 118377944
• Molecular Formula: C44H46ClNO7
• Molecular Weight: 736.31 g/mol
• Exact Mass: 735.30
• IUPAC Name: 2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol
• SMILES: CCOc1ccc(Cc2cc([C@]34OC[C@](C(O)CN)(O3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1
• InChI: InChI=1S/C44H46ClNO7/c1-2-48-37-21-18-31(19-22-37)24-35-25-36(20-23-38(35)45)44-42(51-29-34-16-10-5-11-17-34)40(49-27-32-12-6-3-7-13-32)41(50-28-33-14-8-4-9-15-33)43(53-44,30-52-44)39(47)26-46/h3-23,25,39-42,47H,2,24,26-30,46H2,1H3/t39?,40-,41+,42+,43+,44-/m0/s1
• InChIKey: RFMSBTXZCQDWBM-VJFJDNAUSA-N
• XLogP: 7.36
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.31
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol (CID 118377944) is 2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol.

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

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

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

The InChIKey is RFMSBTXZCQDWBM-VJFJDNAUSA-N. The full InChI is InChI=1S/C44H46ClNO7/c1-2-48-37-21-18-31(19-22-37)24-35-25-36(20-23-38(35)45)44-42(51-29-34-16-10-5-11-17-34)40(49-27-32-12-6-3-7-13-32)41(50-28-33-14-8-4-9-15-33)43(53-44,30-52-44)39(47)26-46/h3-23,25,39-42,47H,2,24,26-30,46H2,1H3/t39?,40-,41+,42+,43+,44-/m0/s1.

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

2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol has a molecular weight of 736.31 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol is sourced from PubChem (CID 118377944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).