(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate

C7H9O6- — CID 5460271

IUPAC(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate
SMILESO=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1
InChIKeyWVMWZWGZRAXUBK-SYTVJDICSA-M
MW189.14 g/mol
LogP-3.45
Rot. Bonds1

About (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate

(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate (PubChem CID 5460271) has the molecular formula C7H9O6- and a molecular weight of 189.14 g/mol. Its IUPAC name is (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate
PubChem CID5460271
Molecular FormulaC7H9O6-
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate
SMILESO=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1
InChIKeyWVMWZWGZRAXUBK-SYTVJDICSA-M
XLogP-3.45
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 5-3.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate?
The IUPAC name of (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate (CID 5460271) is (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate is O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate?
The InChIKey is WVMWZWGZRAXUBK-SYTVJDICSA-M. The full InChI is InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1.
What are the key properties of (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate?
(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate has a molecular weight of 189.14 g/mol, XLogP of -3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 5460271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).