(3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid

C9H14O6 — CID 11499516

IUPAC(3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
SMILESC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)C(=O)O
InChIInChI=1S/C9H14O6/c1-4-9(12,7(10)11)5-6(13-4)15-8(2,3)14-5/h4-6,12H,1-3H3,(H,10,11)/t4-,5-,6+,9+/m0/s1
InChIKeyRESDHZZBCCFGPB-OLNRIVSGSA-N
MW218.20 g/mol
LogP-0.30
Rot. Bonds1

About (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid

(3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid (PubChem CID 11499516) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
PubChem CID11499516
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
SMILESC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)C(=O)O
InChIInChI=1S/C9H14O6/c1-4-9(12,7(10)11)5-6(13-4)15-8(2,3)14-5/h4-6,12H,1-3H3,(H,10,11)/t4-,5-,6+,9+/m0/s1
InChIKeyRESDHZZBCCFGPB-OLNRIVSGSA-N
XLogP-0.30
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 390961
ST092333
CID 10932896
2-C-Methyl-2,3-O-isopropylidene-D-ribono-1,4-lactone
CID 11019928
Aceric acid
CID 11636912
deuterio (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 164672731
Alpha-D-Aceric Acid
CID 124222434
2,3-O-Isopropylidene-L-apiono-1,4-lactone
CID 101520514
(3aS,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 101944302
(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 102205059
3-c-Carboxy-5-deoxyxylofuranose
CID 129850213
Methyl aceric acid dimer
CID 139090076
(3aR,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 10856589

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid (CID 11499516) is (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid is C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)C(=O)O.
What is the InChIKey of (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid?
The InChIKey is RESDHZZBCCFGPB-OLNRIVSGSA-N. The full InChI is InChI=1S/C9H14O6/c1-4-9(12,7(10)11)5-6(13-4)15-8(2,3)14-5/h4-6,12H,1-3H3,(H,10,11)/t4-,5-,6+,9+/m0/s1.
What are the key properties of (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid?
(3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 11499516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).