4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole

C33H29Cl3N2O4 — CID 67566410

IUPAC4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole
SMILESClc1nc2c([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C33H29Cl3N2O4/c34-24-16-25-29(38-33(36)37-25)27(28(24)35)31-32(41-19-23-14-8-3-9-15-23)30(40-18-22-12-6-2-7-13-22)26(42-31)20-39-17-21-10-4-1-5-11-21/h1-16,26,30-32H,17-20H2,(H,37,38)/t26-,30-,31+,32+/m1/s1
InChIKeyYBFPHXMZPHCTIA-XFDURZHPSA-N
MW623.96 g/mol
LogP8.35
Rot. Bonds11

About 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole

4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole (PubChem CID 67566410) has the molecular formula C33H29Cl3N2O4 and a molecular weight of 623.96 g/mol. Its IUPAC name is 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole.

Molecular Properties

Compound Name4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole
PubChem CID67566410
Molecular FormulaC33H29Cl3N2O4
Molecular Weight623.96 g/mol
Exact Mass622.12
IUPAC Name4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole
SMILESClc1nc2c([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C33H29Cl3N2O4/c34-24-16-25-29(38-33(36)37-25)27(28(24)35)31-32(41-19-23-14-8-3-9-15-23)30(40-18-22-12-6-2-7-13-22)26(42-31)20-39-17-21-10-4-1-5-11-21/h1-16,26,30-32H,17-20H2,(H,37,38)/t26-,30-,31+,32+/m1/s1
InChIKeyYBFPHXMZPHCTIA-XFDURZHPSA-N
XLogP8.35
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.96
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indole
CID 11296656
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(3S,4R,5R,6R)-2-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53330621
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dichloroquinazoline
CID 155224407
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dichlorofuro[3,2-d]pyrimidine
CID 155222859
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridin-2-amine
CID 10951144
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine
CID 155211975
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole?
The IUPAC name of 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole (CID 67566410) is 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole.
What is the SMILES notation for 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole?
The canonical SMILES for 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole is Clc1nc2c([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole?
The InChIKey is YBFPHXMZPHCTIA-XFDURZHPSA-N. The full InChI is InChI=1S/C33H29Cl3N2O4/c34-24-16-25-29(38-33(36)37-25)27(28(24)35)31-32(41-19-23-14-8-3-9-15-23)30(40-18-22-12-6-2-7-13-22)26(42-31)20-39-17-21-10-4-1-5-11-21/h1-16,26,30-32H,17-20H2,(H,37,38)/t26-,30-,31+,32+/m1/s1.
What are the key properties of 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole?
4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole has a molecular weight of 623.96 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,5,6-trichloro-1H-benzimidazole is sourced from PubChem (CID 67566410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).