(4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid

C9H12O6 — CID 11171941

IUPAC(4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)CO[C@@H]1CC(C(=O)O)=CC[C@H]1O
InChIInChI=1S/C9H12O6/c10-6-2-1-5(9(13)14)3-7(6)15-4-8(11)12/h1,6-7,10H,2-4H2,(H,11,12)(H,13,14)/t6-,7-/m1/s1
InChIKeyQDGAMPLFEYYTJU-RNFRBKRXSA-N
MW216.19 g/mol
LogP-0.38
Rot. Bonds4

About (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid

(4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid (PubChem CID 11171941) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid
PubChem CID11171941
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)CO[C@@H]1CC(C(=O)O)=CC[C@H]1O
InChIInChI=1S/C9H12O6/c10-6-2-1-5(9(13)14)3-7(6)15-4-8(11)12/h1,6-7,10H,2-4H2,(H,11,12)(H,13,14)/t6-,7-/m1/s1
InChIKeyQDGAMPLFEYYTJU-RNFRBKRXSA-N
XLogP-0.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid?
The IUPAC name of (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid (CID 11171941) is (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid is O=C(O)CO[C@@H]1CC(C(=O)O)=CC[C@H]1O.
What is the InChIKey of (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid?
The InChIKey is QDGAMPLFEYYTJU-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H12O6/c10-6-2-1-5(9(13)14)3-7(6)15-4-8(11)12/h1,6-7,10H,2-4H2,(H,11,12)(H,13,14)/t6-,7-/m1/s1.
What are the key properties of (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid?
(4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid has a molecular weight of 216.19 g/mol, XLogP of -0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 11171941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).