cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

C7H12O6 — CID 1268037

IUPACcis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4+,5?,7?
InChIKeyAAWZDTNXLSGCEK-XZJRVNAKSA-N
MW192.17 g/mol
LogP-2.32
Rot. Bonds1

About cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (PubChem CID 1268037) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
PubChem CID1268037
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Namecis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4+,5?,7?
InChIKeyAAWZDTNXLSGCEK-XZJRVNAKSA-N
XLogP-2.32
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The IUPAC name of cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (CID 1268037) is cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is O=C(O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1.
What is the InChIKey of cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The InChIKey is AAWZDTNXLSGCEK-XZJRVNAKSA-N. The full InChI is InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4+,5?,7?.
What are the key properties of cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of -2.32, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 1268037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).