(1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid

C7H10O6 — CID 46829315

IUPAC(1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,8-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
InChIKeyNRTAPJMPUHWSHT-XAHCXIQSSA-N
MW190.15 g/mol
LogP-1.63
Rot. Bonds1

About (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid

(1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 46829315) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID46829315
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name(1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,8-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
InChIKeyNRTAPJMPUHWSHT-XAHCXIQSSA-N
XLogP-1.63
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid (CID 46829315) is (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is NRTAPJMPUHWSHT-XAHCXIQSSA-N. The full InChI is InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,8-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1.
What are the key properties of (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid?
(1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 190.15 g/mol, XLogP of -1.63, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 46829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).