(3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde

C7H10O5 — CID 163018358

IUPAC(3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde
SMILESO=CC1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1-2,4-7,9-12H/t4-,5+,6-,7+/m1/s1
InChIKeyKQQCGAKRCKYICB-UCROKIRRSA-N
MW174.15 g/mol
LogP-2.43
Rot. Bonds1

About (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde

(3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde (PubChem CID 163018358) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde
PubChem CID163018358
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde
SMILESO=CC1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1-2,4-7,9-12H/t4-,5+,6-,7+/m1/s1
InChIKeyKQQCGAKRCKYICB-UCROKIRRSA-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 (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
The IUPAC name of (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde (CID 163018358) is (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde.
What is the SMILES notation for (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
The canonical SMILES for (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde is O=CC1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
The InChIKey is KQQCGAKRCKYICB-UCROKIRRSA-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/t4-,5+,6-,7+/m1/s1.
What are the key properties of (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde?
(3R,4R,5S,6S)-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 (3R,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde is sourced from PubChem (CID 163018358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).