2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole

C16H20N2O4 — CID 44518258

IUPAC2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole
SMILESCOC[C@H]1OC=C(c2nc3ccccc3[nH]2)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C16H20N2O4/c1-19-9-13-15(21-3)14(20-2)10(8-22-13)16-17-11-6-4-5-7-12(11)18-16/h4-8,13-15H,9H2,1-3H3,(H,17,18)/t13-,14-,15-/m1/s1
InChIKeyBONGOUTZTUHSGH-RBSFLKMASA-N
MW304.35 g/mol
LogP1.98
Rot. Bonds5

About 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole

2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole (PubChem CID 44518258) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole
PubChem CID44518258
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole
SMILESCOC[C@H]1OC=C(c2nc3ccccc3[nH]2)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C16H20N2O4/c1-19-9-13-15(21-3)14(20-2)10(8-22-13)16-17-11-6-4-5-7-12(11)18-16/h4-8,13-15H,9H2,1-3H3,(H,17,18)/t13-,14-,15-/m1/s1
InChIKeyBONGOUTZTUHSGH-RBSFLKMASA-N
XLogP1.98
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole (CID 44518258) is 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole is COC[C@H]1OC=C(c2nc3ccccc3[nH]2)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole?
The InChIKey is BONGOUTZTUHSGH-RBSFLKMASA-N. The full InChI is InChI=1S/C16H20N2O4/c1-19-9-13-15(21-3)14(20-2)10(8-22-13)16-17-11-6-4-5-7-12(11)18-16/h4-8,13-15H,9H2,1-3H3,(H,17,18)/t13-,14-,15-/m1/s1.
What are the key properties of 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole?
2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole has a molecular weight of 304.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-1H-benzimidazole is sourced from PubChem (CID 44518258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).