1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate

C27H33ClO9 — CID 118377935

About 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate

1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate (PubChem CID 118377935) has the molecular formula C27H33ClO9 and a molecular weight of 537.01 g/mol. Its IUPAC name is 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate
• PubChem CID: 118377935
• Molecular Formula: C27H33ClO9
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.18
• IUPAC Name: 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate
• SMILES: CCOc1ccc(Cc2cc([C@]34OC[C@@](C(C)OC(=O)OC(C)C)(O3)C(O)[C@H](O)[C@H]4O)ccc2Cl)cc1
• InChI: InChI=1S/C27H33ClO9/c1-5-33-20-9-6-17(7-10-20)12-18-13-19(8-11-21(18)28)27-24(31)22(29)23(30)26(37-27,14-34-27)16(4)36-25(32)35-15(2)3/h6-11,13,15-16,22-24,29-31H,5,12,14H2,1-4H3/t16?,22-,23?,24+,26-,27-/m0/s1
• InChIKey: IIUGFFPQTWRLNT-BILNBGBMSA-N
• XLogP: 3.31
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate?

The IUPAC name of 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate (CID 118377935) is 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate.

What is the SMILES notation for 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate?

The canonical SMILES for 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate is CCOc1ccc(Cc2cc([C@]34OC[C@@](C(C)OC(=O)OC(C)C)(O3)C(O)[C@H](O)[C@H]4O)ccc2Cl)cc1.

What is the InChIKey of 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate?

The InChIKey is IIUGFFPQTWRLNT-BILNBGBMSA-N. The full InChI is InChI=1S/C27H33ClO9/c1-5-33-20-9-6-17(7-10-20)12-18-13-19(8-11-21(18)28)27-24(31)22(29)23(30)26(37-27,14-34-27)16(4)36-25(32)35-15(2)3/h6-11,13,15-16,22-24,29-31H,5,12,14H2,1-4H3/t16?,22-,23?,24+,26-,27-/m0/s1.

What are the key properties of 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate?

1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate has a molecular weight of 537.01 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate is sourced from PubChem (CID 118377935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).