(3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate

C7H9O6- — CID 169492833

IUPAC(3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate
SMILESO=C1C[C@@](O)(CO)[C@@H](O)C(O)=C1[O-]
InChIInChI=1S/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/p-1/t6-,7+/m0/s1
InChIKeyLPGZCSYNTZEOIL-NKWVEPMBSA-M
MW189.14 g/mol
LogP-2.83
Rot. Bonds1

About (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate

(3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate (PubChem CID 169492833) has the molecular formula C7H9O6- and a molecular weight of 189.14 g/mol. Its IUPAC name is (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate.

Molecular Properties

Compound Name(3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate
PubChem CID169492833
Molecular FormulaC7H9O6-
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name(3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate
SMILESO=C1C[C@@](O)(CO)[C@@H](O)C(O)=C1[O-]
InChIInChI=1S/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/p-1/t6-,7+/m0/s1
InChIKeyLPGZCSYNTZEOIL-NKWVEPMBSA-M
XLogP-2.83
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 5-2.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
The IUPAC name of (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate (CID 169492833) is (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate.
What is the SMILES notation for (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
The canonical SMILES for (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate is O=C1C[C@@](O)(CO)[C@@H](O)C(O)=C1[O-].
What is the InChIKey of (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
The InChIKey is LPGZCSYNTZEOIL-NKWVEPMBSA-M. The full InChI is InChI=1S/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/p-1/t6-,7+/m0/s1.
What are the key properties of (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate?
(3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate has a molecular weight of 189.14 g/mol, XLogP of -2.83, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate is sourced from PubChem (CID 169492833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).