(3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol

C27H22Cl6N2O4 — CID 135061798

About (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol

(3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol (PubChem CID 135061798) has the molecular formula C27H22Cl6N2O4 and a molecular weight of 651.20 g/mol. Its IUPAC name is (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol
• PubChem CID: 135061798
• Molecular Formula: C27H22Cl6N2O4
• Molecular Weight: 651.20 g/mol
• Exact Mass: 647.97
• IUPAC Name: (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol
• SMILES: C[C@]1(O)C(n2ccc3c(Cl)nc(Cl)cc32)O[C@H](COCc2ccc(Cl)cc2Cl)[C@H]1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H22Cl6N2O4/c1-27(36)24(38-12-15-3-5-17(29)9-20(15)31)22(13-37-11-14-2-4-16(28)8-19(14)30)39-26(27)35-7-6-18-21(35)10-23(32)34-25(18)33/h2-10,22,24,26,36H,11-13H2,1H3/t22-,24-,26?,27-/m1/s1
• InChIKey: UNRJWXZCLNRRPD-OLKWLZBGSA-N
• XLogP: 8.41
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.20
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol?

The IUPAC name of (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol (CID 135061798) is (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol.

What is the SMILES notation for (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol?

The canonical SMILES for (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol is C[C@]1(O)C(n2ccc3c(Cl)nc(Cl)cc32)O[C@H](COCc2ccc(Cl)cc2Cl)[C@H]1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol?

The InChIKey is UNRJWXZCLNRRPD-OLKWLZBGSA-N. The full InChI is InChI=1S/C27H22Cl6N2O4/c1-27(36)24(38-12-15-3-5-17(29)9-20(15)31)22(13-37-11-14-2-4-16(28)8-19(14)30)39-26(27)35-7-6-18-21(35)10-23(32)34-25(18)33/h2-10,22,24,26,36H,11-13H2,1H3/t22-,24-,26?,27-/m1/s1.

What are the key properties of (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol?

(3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol has a molecular weight of 651.20 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-2-(4,6-dichloropyrrolo[3,2-c]pyridin-1-yl)-3-methyloxolan-3-ol is sourced from PubChem (CID 135061798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).