2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid

C11H10O6 — CID 139624006

IUPAC2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)c1ccc2cc1OCO2
InChIInChI=1S/C11H10O6/c1-6(12)17-10(11(13)14)8-3-2-7-4-9(8)16-5-15-7/h2-4,10H,5H2,1H3,(H,13,14)
InChIKeyMXASLUIKLFLLOQ-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.10
Rot. Bonds3

About 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid

2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid (PubChem CID 139624006) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid
PubChem CID139624006
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)c1ccc2cc1OCO2
InChIInChI=1S/C11H10O6/c1-6(12)17-10(11(13)14)8-3-2-7-4-9(8)16-5-15-7/h2-4,10H,5H2,1H3,(H,13,14)
InChIKeyMXASLUIKLFLLOQ-UHFFFAOYSA-N
XLogP1.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid with MolForge

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Related Compounds

2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826
6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid
CID 59650066
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922
2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117302567
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid?
The IUPAC name of 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid (CID 139624006) is 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid.
What is the SMILES notation for 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid?
The canonical SMILES for 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid is CC(=O)OC(C(=O)O)c1ccc2cc1OCO2.
What is the InChIKey of 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid?
The InChIKey is MXASLUIKLFLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-6(12)17-10(11(13)14)8-3-2-7-4-9(8)16-5-15-7/h2-4,10H,5H2,1H3,(H,13,14).
What are the key properties of 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid?
2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid has a molecular weight of 238.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)acetic acid is sourced from PubChem (CID 139624006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).