(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol

C37H39ClO7 — CID 144812998

About (1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 144812998) has the molecular formula C37H39ClO7 and a molecular weight of 631.17 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
• PubChem CID: 144812998
• Molecular Formula: C37H39ClO7
• Molecular Weight: 631.17 g/mol
• Exact Mass: 630.24
• IUPAC Name: (1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
• SMILES: CCOc1ccc(Cc2cc([C@]34OC[C@]([C@H](C)O)(O3)[C@H](O)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1
• InChI: InChI=1S/C37H39ClO7/c1-3-41-31-17-14-26(15-18-31)20-29-21-30(16-19-32(29)38)37-35(43-23-28-12-8-5-9-13-28)33(42-22-27-10-6-4-7-11-27)34(40)36(45-37,24-44-37)25(2)39/h4-19,21,25,33-35,39-40H,3,20,22-24H2,1-2H3/t25-,33-,34+,35+,36+,37-/m0/s1
• InChIKey: JFZIZFAKDKZZSO-ONQQRVGQSA-N
• XLogP: 6.19
• TPSA: 86.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.17
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 144812998) is (1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol.

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

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

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

The InChIKey is JFZIZFAKDKZZSO-ONQQRVGQSA-N. The full InChI is InChI=1S/C37H39ClO7/c1-3-41-31-17-14-26(15-18-31)20-29-21-30(16-19-32(29)38)37-35(43-23-28-12-8-5-9-13-28)33(42-22-27-10-6-4-7-11-27)34(40)36(45-37,24-44-37)25(2)39/h4-19,21,25,33-35,39-40H,3,20,22-24H2,1-2H3/t25-,33-,34+,35+,36+,37-/m0/s1.

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

(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 631.17 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 144812998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).