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

C15H17NO6 — CID 10357852

IUPAC2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-benzoxazol-3-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1oc2ccccc2c1=O
InChIInChI=1S/C15H17NO6/c1-15(2)20-11-10(7-17)19-14(12(11)21-15)16-13(18)8-5-3-4-6-9(8)22-16/h3-6,10-12,14,17H,7H2,1-2H3/t10-,11-,12-,14-/m1/s1
InChIKeyLEXLXGFHQPLYKH-HKUMRIAESA-N
MW307.30 g/mol
LogP1.00
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]-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]-1,2-benzoxazol-3-one (PubChem CID 10357852) has the molecular formula C15H17NO6 and a molecular weight of 307.30 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]-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]-1,2-benzoxazol-3-one
PubChem CID10357852
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-benzoxazol-3-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1oc2ccccc2c1=O
InChIInChI=1S/C15H17NO6/c1-15(2)20-11-10(7-17)19-14(12(11)21-15)16-13(18)8-5-3-4-6-9(8)22-16/h3-6,10-12,14,17H,7H2,1-2H3/t10-,11-,12-,14-/m1/s1
InChIKeyLEXLXGFHQPLYKH-HKUMRIAESA-N
XLogP1.00
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-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]-1,2-benzoxazol-3-one (CID 10357852) is 2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-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]-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]-1,2-benzoxazol-3-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1oc2ccccc2c1=O.
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]-1,2-benzoxazol-3-one?
The InChIKey is LEXLXGFHQPLYKH-HKUMRIAESA-N. The full InChI is InChI=1S/C15H17NO6/c1-15(2)20-11-10(7-17)19-14(12(11)21-15)16-13(18)8-5-3-4-6-9(8)22-16/h3-6,10-12,14,17H,7H2,1-2H3/t10-,11-,12-,14-/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]-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]-1,2-benzoxazol-3-one has a molecular weight of 307.30 g/mol, XLogP of 1.00, 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]-1,2-benzoxazol-3-one is sourced from PubChem (CID 10357852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).