(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid

C9H12O5 — CID 163156555

IUPAC(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESC[C@H]1O[C@H]2[C@@H](O)CC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C9H12O5/c1-4-13-7-3-5(9(11)12)2-6(10)8(7)14-4/h3-4,6-8,10H,2H2,1H3,(H,11,12)/t4-,6+,7-,8+/m1/s1
InChIKeyPIGAUXLNZOBIJX-APTPUMFKSA-N
MW200.19 g/mol
LogP-0.11
Rot. Bonds1

About (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid

(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 163156555) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
PubChem CID163156555
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESC[C@H]1O[C@H]2[C@@H](O)CC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C9H12O5/c1-4-13-7-3-5(9(11)12)2-6(10)8(7)14-4/h3-4,6-8,10H,2H2,1H3,(H,11,12)/t4-,6+,7-,8+/m1/s1
InChIKeyPIGAUXLNZOBIJX-APTPUMFKSA-N
XLogP-0.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid with MolForge

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Related Compounds

(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 58864889
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid
CID 163211761
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 90695175
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
3-methylcyclopentene-1-carboxylic acid
CID 12779737
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749
4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
CID 1095

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid (CID 163156555) is (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid is C[C@H]1O[C@H]2[C@@H](O)CC(C(=O)O)=C[C@H]2O1.
What is the InChIKey of (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is PIGAUXLNZOBIJX-APTPUMFKSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-13-7-3-5(9(11)12)2-6(10)8(7)14-4/h3-4,6-8,10H,2H2,1H3,(H,11,12)/t4-,6+,7-,8+/m1/s1.
What are the key properties of (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 163156555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).