(6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid

C8H12O6 — CID 67402645

IUPAC(6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
SMILESCC1(C)OC2OC(C(=O)O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O6/c1-8(2)13-5-3(9)4(6(10)11)12-7(5)14-8/h3-5,7,9H,1-2H3,(H,10,11)/t3-,4?,5+,7?/m1/s1
InChIKeyYQQLEMAYGCQRAW-MGWUSMJMSA-N
MW204.18 g/mol
LogP-0.69
Rot. Bonds1

About (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid

(6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid (PubChem CID 67402645) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid.

Molecular Properties

Compound Name(6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
PubChem CID67402645
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
SMILESCC1(C)OC2OC(C(=O)O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O6/c1-8(2)13-5-3(9)4(6(10)11)12-7(5)14-8/h3-5,7,9H,1-2H3,(H,10,11)/t3-,4?,5+,7?/m1/s1
InChIKeyYQQLEMAYGCQRAW-MGWUSMJMSA-N
XLogP-0.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
The IUPAC name of (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid (CID 67402645) is (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid.
What is the SMILES notation for (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
The canonical SMILES for (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid is CC1(C)OC2OC(C(=O)O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
The InChIKey is YQQLEMAYGCQRAW-MGWUSMJMSA-N. The full InChI is InChI=1S/C8H12O6/c1-8(2)13-5-3(9)4(6(10)11)12-7(5)14-8/h3-5,7,9H,1-2H3,(H,10,11)/t3-,4?,5+,7?/m1/s1.
What are the key properties of (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
(6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid is sourced from PubChem (CID 67402645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).