(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol

C37H42ClNO9 — CID 175081444

About (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol (PubChem CID 175081444) has the molecular formula C37H42ClNO9 and a molecular weight of 680.19 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
• PubChem CID: 175081444
• Molecular Formula: C37H42ClNO9
• Molecular Weight: 680.19 g/mol
• Exact Mass: 679.25
• IUPAC Name: (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
• SMILES: Cc1cccc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
• InChI: InChI=1S/C37H42ClNO9/c1-22-5-3-6-24(13-22)20-47-33-16-34(29(38)14-27(33)17-39-18-30(41)36(43)37(44)31(42)19-40)48-21-26-7-4-8-28(23(26)2)25-9-10-32-35(15-25)46-12-11-45-32/h3-10,13-16,30-31,36-37,39-44H,11-12,17-21H2,1-2H3/t30-,31+,36+,37+/m0/s1
• InChIKey: DXJBSNMEYOUGCD-LYBFRRHGSA-N
• XLogP: 4.08
• TPSA: 150.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.19
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?

The IUPAC name of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol (CID 175081444) is (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol.

What is the SMILES notation for (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?

The canonical SMILES for (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol is Cc1cccc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1.

What is the InChIKey of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?

The InChIKey is DXJBSNMEYOUGCD-LYBFRRHGSA-N. The full InChI is InChI=1S/C37H42ClNO9/c1-22-5-3-6-24(13-22)20-47-33-16-34(29(38)14-27(33)17-39-18-30(41)36(43)37(44)31(42)19-40)48-21-26-7-4-8-28(23(26)2)25-9-10-32-35(15-25)46-12-11-45-32/h3-10,13-16,30-31,36-37,39-44H,11-12,17-21H2,1-2H3/t30-,31+,36+,37+/m0/s1.

What are the key properties of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?

(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 680.19 g/mol, XLogP of 4.08, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 175081444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).