[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate

C20H20N2O7 — CID 142289111

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](COC(=O)c3cccnc3)OC(OC(=O)c3cccnc3)[C@@H]2O1
InChIInChI=1S/C20H20N2O7/c1-20(2)28-15-14(11-25-17(23)12-5-3-7-21-9-12)26-19(16(15)29-20)27-18(24)13-6-4-8-22-10-13/h3-10,14-16,19H,11H2,1-2H3/t14-,15-,16-,19?/m1/s1
InChIKeyJCUBCHABVQUUOT-OJEBHDCCSA-N
MW400.39 g/mol
LogP1.74
Rot. Bonds5

About [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate

[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate (PubChem CID 142289111) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
PubChem CID142289111
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](COC(=O)c3cccnc3)OC(OC(=O)c3cccnc3)[C@@H]2O1
InChIInChI=1S/C20H20N2O7/c1-20(2)28-15-14(11-25-17(23)12-5-3-7-21-9-12)26-19(16(15)29-20)27-18(24)13-6-4-8-22-10-13/h3-10,14-16,19H,11H2,1-2H3/t14-,15-,16-,19?/m1/s1
InChIKeyJCUBCHABVQUUOT-OJEBHDCCSA-N
XLogP1.74
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219609
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
CID 124921581
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl pyridine-3-carboxylate
CID 25270050
[(3aR,4S,6S,6aS)-4-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129440816
[(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate
CID 70171015
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(3aR,4S,6R,6aR)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 122223055
[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 100928492
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219804

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate (CID 142289111) is [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate is CC1(C)O[C@@H]2[C@@H](COC(=O)c3cccnc3)OC(OC(=O)c3cccnc3)[C@@H]2O1.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?
The InChIKey is JCUBCHABVQUUOT-OJEBHDCCSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-20(2)28-15-14(11-25-17(23)12-5-3-7-21-9-12)26-19(16(15)29-20)27-18(24)13-6-4-8-22-10-13/h3-10,14-16,19H,11H2,1-2H3/t14-,15-,16-,19?/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?
[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 142289111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).