(5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid

C10H12O6 — CID 10728029

IUPAC(5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid
SMILESC/C=C1\C(CC(=O)O)C(C(=O)O)=CO[C@H]1O
InChIInChI=1S/C10H12O6/c1-2-5-6(3-8(11)12)7(9(13)14)4-16-10(5)15/h2,4,6,10,15H,3H2,1H3,(H,11,12)(H,13,14)/b5-2+/t6?,10-/m1/s1
InChIKeyAIOOLCVTWYPCAE-NRQSGWDVSA-N
MW228.20 g/mol
LogP0.34
Rot. Bonds3

About (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid

(5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid (PubChem CID 10728029) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid
PubChem CID10728029
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid
SMILESC/C=C1\C(CC(=O)O)C(C(=O)O)=CO[C@H]1O
InChIInChI=1S/C10H12O6/c1-2-5-6(3-8(11)12)7(9(13)14)4-16-10(5)15/h2,4,6,10,15H,3H2,1H3,(H,11,12)(H,13,14)/b5-2+/t6?,10-/m1/s1
InChIKeyAIOOLCVTWYPCAE-NRQSGWDVSA-N
XLogP0.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-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

(+)-Genipin
CID 442424
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 23340
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44144320
methyl (1R,4aR,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 73265201
methyl (4aS,7aS)-1-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6325197
Methyl (1r,2r,6s)-2-hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate
CID 40491677
Verbeofflin I
CID 101875571
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl (1S,4aR,7aR)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 98047565
methyl (4S,5E,6S)-5-ethylidene-6-methoxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 168340622
2-hydroxy-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164187
methyl (1S,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 25271870

Frequently Asked Questions

What is the IUPAC name of (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid?
The IUPAC name of (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid (CID 10728029) is (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid.
What is the SMILES notation for (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid?
The canonical SMILES for (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid is C/C=C1\C(CC(=O)O)C(C(=O)O)=CO[C@H]1O.
What is the InChIKey of (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid?
The InChIKey is AIOOLCVTWYPCAE-NRQSGWDVSA-N. The full InChI is InChI=1S/C10H12O6/c1-2-5-6(3-8(11)12)7(9(13)14)4-16-10(5)15/h2,4,6,10,15H,3H2,1H3,(H,11,12)(H,13,14)/b5-2+/t6?,10-/m1/s1.
What are the key properties of (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid?
(5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6R)-4-(carboxymethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 10728029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).