(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one

C7H12O5 — CID 89030305

IUPAC(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3?,5-,6?,7?/m1/s1
InChIKeyACVTTWBZLGNMCH-DZSYHBDJSA-N
MW176.17 g/mol
LogP-2.35
Rot. Bonds1

About (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one

(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one (PubChem CID 89030305) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
PubChem CID89030305
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3?,5-,6?,7?/m1/s1
InChIKeyACVTTWBZLGNMCH-DZSYHBDJSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one
CID 11389450
cis-(2R,3S)-2-fluoro-3-(hydroxymethyl)cyclobutan-1-one
CID 66739674
4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
CID 14299935
3,4-dihydroxy-2-(hydroxymethyl)cyclopentan-1-one
CID 175199406
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
CID 15730597
[(1S,2S)-2-bromocyclopropyl]methanol
CID 124629911
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one
CID 25201795
3-ethyl-4-(hydroxymethyl)-2-methylcyclopentan-1-one
CID 130036833

Frequently Asked Questions

What is the IUPAC name of (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one (CID 89030305) is (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one is O=C1CC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is ACVTTWBZLGNMCH-DZSYHBDJSA-N. The full InChI is InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3?,5-,6?,7?/m1/s1.
What are the key properties of (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 176.17 g/mol, XLogP of -2.35, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 89030305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).