2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one

C16H19NO6 — CID 10245504

IUPAC2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one
SMILESCc1cccc2c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc12
InChIInChI=1S/C16H19NO6/c1-8-5-4-6-9-11(8)23-17(14(9)19)15-13-12(10(7-18)20-15)21-16(2,3)22-13/h4-6,10,12-13,15,18H,7H2,1-3H3/t10-,12-,13-,15-/m1/s1
InChIKeyOILYRHACBHNLNI-BPGGGUHBSA-N
MW321.33 g/mol
LogP1.31
Rot. Bonds2

About 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one

2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one (PubChem CID 10245504) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one
PubChem CID10245504
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one
SMILESCc1cccc2c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc12
InChIInChI=1S/C16H19NO6/c1-8-5-4-6-9-11(8)23-17(14(9)19)15-13-12(10(7-18)20-15)21-16(2,3)22-13/h4-6,10,12-13,15,18H,7H2,1-3H3/t10-,12-,13-,15-/m1/s1
InChIKeyOILYRHACBHNLNI-BPGGGUHBSA-N
XLogP1.31
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one?
The IUPAC name of 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one (CID 10245504) is 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one?
The canonical SMILES for 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one is Cc1cccc2c(=O)n([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc12.
What is the InChIKey of 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one?
The InChIKey is OILYRHACBHNLNI-BPGGGUHBSA-N. The full InChI is InChI=1S/C16H19NO6/c1-8-5-4-6-9-11(8)23-17(14(9)19)15-13-12(10(7-18)20-15)21-16(2,3)22-13/h4-6,10,12-13,15,18H,7H2,1-3H3/t10-,12-,13-,15-/m1/s1.
What are the key properties of 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one?
2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one has a molecular weight of 321.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-7-methyl-1,2-benzoxazol-3-one is sourced from PubChem (CID 10245504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).