2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid

C13H12O10 — CID 70374545

IUPAC2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid
SMILESCOC(=O)C1=C(O)C(C(=O)O)C2C(C(=O)O)=C(O)C(C(=O)O)C12
InChIInChI=1S/C13H12O10/c1-23-13(22)7-3-2(5(9(7)15)11(18)19)4(10(16)17)8(14)6(3)12(20)21/h2-3,5-6,14-15H,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyDUUFKMIIUZNNOZ-UHFFFAOYSA-N
MW328.23 g/mol
LogP-0.47
Rot. Bonds4

About 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid

2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid (PubChem CID 70374545) has the molecular formula C13H12O10 and a molecular weight of 328.23 g/mol. Its IUPAC name is 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid.

Molecular Properties

Compound Name2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid
PubChem CID70374545
Molecular FormulaC13H12O10
Molecular Weight328.23 g/mol
Exact Mass328.04
IUPAC Name2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid
SMILESCOC(=O)C1=C(O)C(C(=O)O)C2C(C(=O)O)=C(O)C(C(=O)O)C12
InChIInChI=1S/C13H12O10/c1-23-13(22)7-3-2(5(9(7)15)11(18)19)4(10(16)17)8(14)6(3)12(20)21/h2-3,5-6,14-15H,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyDUUFKMIIUZNNOZ-UHFFFAOYSA-N
XLogP-0.47
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid?
The IUPAC name of 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid (CID 70374545) is 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid.
What is the SMILES notation for 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid?
The canonical SMILES for 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid is COC(=O)C1=C(O)C(C(=O)O)C2C(C(=O)O)=C(O)C(C(=O)O)C12.
What is the InChIKey of 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid?
The InChIKey is DUUFKMIIUZNNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O10/c1-23-13(22)7-3-2(5(9(7)15)11(18)19)4(10(16)17)8(14)6(3)12(20)21/h2-3,5-6,14-15H,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid?
2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid has a molecular weight of 328.23 g/mol, XLogP of -0.47, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid is sourced from PubChem (CID 70374545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).