[(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C52H62Cl2O16 — CID 159222249

About [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

[(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 159222249) has the molecular formula C52H62Cl2O16 and a molecular weight of 1013.96 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• PubChem CID: 159222249
• Molecular Formula: C52H62Cl2O16
• Molecular Weight: 1013.96 g/mol
• Exact Mass: 1012.34
• IUPAC Name: [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• SMILES: CCOc1ccc(C(O)c2cc([C@]34OC[C@](C(C)C)(O3)[C@@H](C)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc2Cl)cc1.CCOc1ccc(C(O)c2cc([C@]34OC[C@](C(C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
• InChI: InChI=1S/C29H35ClO8.C23H27ClO8/c1-7-34-22-11-8-20(9-12-22)25(33)23-14-21(10-13-24(23)30)29-27(37-19(6)32)26(36-18(5)31)17(4)28(38-29,15-35-29)16(2)3;1-3-30-15-7-4-13(5-8-15)18(26)16-10-14(6-9-17(16)24)23-21(29)19(27)20(28)22(32-23,11-31-23)12(2)25/h8-14,16-17,25-27,33H,7,15H2,1-6H3;4-10,12,18-21,25-29H,3,11H2,1-2H3/t17-,25?,26-,27+,28+,29-;12?,18?,19-,20-,21+,22+,23-/m00/s1
• InChIKey: KRVMWSUWDUKZJW-SCQMRVIUSA-N
• XLogP: 6.16
• TPSA: 229.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.96
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The IUPAC name of [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 159222249) is [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

What is the SMILES notation for [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The canonical SMILES for [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CCOc1ccc(C(O)c2cc([C@]34OC[C@](C(C)C)(O3)[C@@H](C)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc2Cl)cc1.CCOc1ccc(C(O)c2cc([C@]34OC[C@](C(C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.

What is the InChIKey of [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The InChIKey is KRVMWSUWDUKZJW-SCQMRVIUSA-N. The full InChI is InChI=1S/C29H35ClO8.C23H27ClO8/c1-7-34-22-11-8-20(9-12-22)25(33)23-14-21(10-13-24(23)30)29-27(37-19(6)32)26(36-18(5)31)17(4)28(38-29,15-35-29)16(2)3;1-3-30-15-7-4-13(5-8-15)18(26)16-10-14(6-9-17(16)24)23-21(29)19(27)20(28)22(32-23,11-31-23)12(2)25/h8-14,16-17,25-27,33H,7,15H2,1-6H3;4-10,12,18-21,25-29H,3,11H2,1-2H3/t17-,25?,26-,27+,28+,29-;12?,18?,19-,20-,21+,22+,23-/m00/s1.

What are the key properties of [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

[(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 1013.96 g/mol, XLogP of 6.16, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R,5S)-4-acetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-2-methyl-1-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 159222249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).