[(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

C28H27ClF2O5 — CID 144812975

About [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

[(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (PubChem CID 144812975) has the molecular formula C28H27ClF2O5 and a molecular weight of 516.97 g/mol. Its IUPAC name is [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
• PubChem CID: 144812975
• Molecular Formula: C28H27ClF2O5
• Molecular Weight: 516.97 g/mol
• Exact Mass: 516.15
• IUPAC Name: [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
• SMILES: COc1ccc(Cc2cc([C@]34C[C@@H](OCc5ccccc5)C[C@](CO)(CO3)O4)ccc2Cl)c(F)c1F
• InChI: InChI=1S/C28H27ClF2O5/c1-33-24-10-7-19(25(30)26(24)31)11-20-12-21(8-9-23(20)29)28-14-22(13-27(16-32,36-28)17-35-28)34-15-18-5-3-2-4-6-18/h2-10,12,22,32H,11,13-17H2,1H3/t22-,27-,28+/m0/s1
• InChIKey: MTOUFJNVNSQTQP-QLCOJLISSA-N
• XLogP: 5.53
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.97
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (CID 144812975) is [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

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

The canonical SMILES for [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is COc1ccc(Cc2cc([C@]34C[C@@H](OCc5ccccc5)C[C@](CO)(CO3)O4)ccc2Cl)c(F)c1F.

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

The InChIKey is MTOUFJNVNSQTQP-QLCOJLISSA-N. The full InChI is InChI=1S/C28H27ClF2O5/c1-33-24-10-7-19(25(30)26(24)31)11-20-12-21(8-9-23(20)29)28-14-22(13-27(16-32,36-28)17-35-28)34-15-18-5-3-2-4-6-18/h2-10,12,22,32H,11,13-17H2,1H3/t22-,27-,28+/m0/s1.

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

[(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol has a molecular weight of 516.97 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is sourced from PubChem (CID 144812975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).