cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid

C8H12O6 — CID 102177951

IUPACcis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12O6/c9-4-1-2-8(6(11)12,7(13)14)3-5(4)10/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)/t4-,5+/m1/s1
InChIKeyNLYZUNUXJOHYIZ-UHNVWZDZSA-N
MW204.18 g/mol
LogP-0.95
Rot. Bonds2

About cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid

cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid (PubChem CID 102177951) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Namecis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid
PubChem CID102177951
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namecis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12O6/c9-4-1-2-8(6(11)12,7(13)14)3-5(4)10/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)/t4-,5+/m1/s1
InChIKeyNLYZUNUXJOHYIZ-UHNVWZDZSA-N
XLogP-0.95
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid?
The IUPAC name of cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid (CID 102177951) is cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC[C@@H](O)[C@@H](O)C1.
What is the InChIKey of cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid?
The InChIKey is NLYZUNUXJOHYIZ-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H12O6/c9-4-1-2-8(6(11)12,7(13)14)3-5(4)10/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)/t4-,5+/m1/s1.
What are the key properties of cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid?
cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3,4-dihydroxycyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 102177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).