(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid

C8H12O6 — CID 131040038

IUPAC(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)O[C@H]2C(=O)O
InChIInChI=1S/C8H12O6/c1-8(2)13-3-4(6(9)10)12-7(11)5(3)14-8/h3-5,7,11H,1-2H3,(H,9,10)/t3-,4+,5-,7-/m0/s1
InChIKeyFAKXAHAZULMTIP-RULRNXASSA-N
MW204.18 g/mol
LogP-0.69
Rot. Bonds1

About (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid

(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (PubChem CID 131040038) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
PubChem CID131040038
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)O[C@H]2C(=O)O
InChIInChI=1S/C8H12O6/c1-8(2)13-3-4(6(9)10)12-7(11)5(3)14-8/h3-5,7,11H,1-2H3,(H,9,10)/t3-,4+,5-,7-/m0/s1
InChIKeyFAKXAHAZULMTIP-RULRNXASSA-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

Analyze (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid
CID 12790130
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
(3aR,5S,6S,6aR)-2,2-dimethyl-6-(methylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 157277902
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 102062375
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 23240266
(3aR,6R,6aR)-2,2-dimethyl-6-[(Z)-pent-2-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10911311
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(5S)-5-[(4S)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 169302336

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (CID 131040038) is (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)O[C@H]2C(=O)O.
What is the InChIKey of (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The InChIKey is FAKXAHAZULMTIP-RULRNXASSA-N. The full InChI is InChI=1S/C8H12O6/c1-8(2)13-3-4(6(9)10)12-7(11)5(3)14-8/h3-5,7,11H,1-2H3,(H,9,10)/t3-,4+,5-,7-/m0/s1.
What are the key properties of (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-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 (3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 131040038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).