3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde

C7H10O5 — CID 71438888

IUPAC3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde
SMILESO=CC1=CC(O)C(O)C(O)C1O
InChIInChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1-2,4-7,9-12H
InChIKeyKQQCGAKRCKYICB-UHFFFAOYSA-N
MW174.15 g/mol
LogP-2.43
Rot. Bonds1

About 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde

3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde (PubChem CID 71438888) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde
PubChem CID71438888
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde
SMILESO=CC1=CC(O)C(O)C(O)C1O
InChIInChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1-2,4-7,9-12H
InChIKeyKQQCGAKRCKYICB-UHFFFAOYSA-N
XLogP-2.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
The IUPAC name of 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde (CID 71438888) is 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde.
What is the SMILES notation for 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
The canonical SMILES for 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde is O=CC1=CC(O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
The InChIKey is KQQCGAKRCKYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1-2,4-7,9-12H.
What are the key properties of 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde has a molecular weight of 174.15 g/mol, XLogP of -2.43, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde is sourced from PubChem (CID 71438888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).