(4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate

C7H9O5- — CID 118987343

IUPAC(4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate
SMILESO=C1C[C@](O)(CO)CC(O)=C1[O-]
InChIInChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m0/s1
InChIKeyOWHGXOODGNBQRG-ZETCQYMHSA-M
MW173.14 g/mol
LogP-1.80
Rot. Bonds1

About (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate

(4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate (PubChem CID 118987343) has the molecular formula C7H9O5- and a molecular weight of 173.14 g/mol. Its IUPAC name is (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate.

Molecular Properties

Compound Name(4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate
PubChem CID118987343
Molecular FormulaC7H9O5-
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name(4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate
SMILESO=C1C[C@](O)(CO)CC(O)=C1[O-]
InChIInChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m0/s1
InChIKeyOWHGXOODGNBQRG-ZETCQYMHSA-M
XLogP-1.80
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
The IUPAC name of (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate (CID 118987343) is (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate.
What is the SMILES notation for (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
The canonical SMILES for (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate is O=C1C[C@](O)(CO)CC(O)=C1[O-].
What is the InChIKey of (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
The InChIKey is OWHGXOODGNBQRG-ZETCQYMHSA-M. The full InChI is InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m0/s1.
What are the key properties of (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
(4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate has a molecular weight of 173.14 g/mol, XLogP of -1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate is sourced from PubChem (CID 118987343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).