(3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one

C13H18N2O6 — CID 39355230

IUPAC(3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CC(=O)n3ccnc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H18N2O6/c1-13(2)20-11-9(18)10(19-12(11)21-13)7(16)5-8(17)15-4-3-14-6-15/h3-4,6-7,9-12,16,18H,5H2,1-2H3/t7-,9+,10-,11-,12-/m1/s1
InChIKeyPUWOSCLVAORPGP-AWHZUTQYSA-N
MW298.30 g/mol
LogP-0.49
Rot. Bonds3

About (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one

(3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one (PubChem CID 39355230) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one
PubChem CID39355230
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CC(=O)n3ccnc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H18N2O6/c1-13(2)20-11-9(18)10(19-12(11)21-13)7(16)5-8(17)15-4-3-14-6-15/h3-4,6-7,9-12,16,18H,5H2,1-2H3/t7-,9+,10-,11-,12-/m1/s1
InChIKeyPUWOSCLVAORPGP-AWHZUTQYSA-N
XLogP-0.49
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one?
The IUPAC name of (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one (CID 39355230) is (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one is CC1(C)O[C@H]2O[C@H]([C@H](O)CC(=O)n3ccnc3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one?
The InChIKey is PUWOSCLVAORPGP-AWHZUTQYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-13(2)20-11-9(18)10(19-12(11)21-13)7(16)5-8(17)15-4-3-14-6-15/h3-4,6-7,9-12,16,18H,5H2,1-2H3/t7-,9+,10-,11-,12-/m1/s1.
What are the key properties of (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one?
(3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one has a molecular weight of 298.30 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-1-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 39355230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).