2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid

C9H14O5 — CID 142006736

IUPAC2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC1(C)OCC2OC(C(=O)O)CC2O1
InChIInChI=1S/C9H14O5/c1-9(2)12-4-7-5(14-9)3-6(13-7)8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyOIFZKGFMXPNNNT-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.38
Rot. Bonds1

About 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid

2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 142006736) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
PubChem CID142006736
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
SMILESCC1(C)OCC2OC(C(=O)O)CC2O1
InChIInChI=1S/C9H14O5/c1-9(2)12-4-7-5(14-9)3-6(13-7)8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyOIFZKGFMXPNNNT-UHFFFAOYSA-N
XLogP0.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628
(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 101048529
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
[(4aR,6S,7R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 11162449
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
(1S,2R,6S,8R)-10,10-dimethyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-ol
CID 101063403
5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid
CID 167720191
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid (CID 142006736) is 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid is CC1(C)OCC2OC(C(=O)O)CC2O1.
What is the InChIKey of 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid?
The InChIKey is OIFZKGFMXPNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)12-4-7-5(14-9)3-6(13-7)8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid?
2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid is sourced from PubChem (CID 142006736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).