(5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate

C8H11O6- — CID 169492832

IUPAC(5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate
SMILESCOC1=C([O-])[C@H](O)[C@](O)(CO)CC1=O
InChIInChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/p-1/t7-,8+/m0/s1
InChIKeyKENOUOLPKKQXMX-JGVFFNPUSA-M
MW203.17 g/mol
LogP-2.74
Rot. Bonds2

About (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate

(5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate (PubChem CID 169492832) has the molecular formula C8H11O6- and a molecular weight of 203.17 g/mol. Its IUPAC name is (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name(5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate
PubChem CID169492832
Molecular FormulaC8H11O6-
Molecular Weight203.17 g/mol
Exact Mass203.06
IUPAC Name(5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate
SMILESCOC1=C([O-])[C@H](O)[C@](O)(CO)CC1=O
InChIInChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/p-1/t7-,8+/m0/s1
InChIKeyKENOUOLPKKQXMX-JGVFFNPUSA-M
XLogP-2.74
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate?
The IUPAC name of (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate (CID 169492832) is (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate.
What is the SMILES notation for (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate?
The canonical SMILES for (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate is COC1=C([O-])[C@H](O)[C@](O)(CO)CC1=O.
What is the InChIKey of (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate?
The InChIKey is KENOUOLPKKQXMX-JGVFFNPUSA-M. The full InChI is InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/p-1/t7-,8+/m0/s1.
What are the key properties of (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate?
(5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate has a molecular weight of 203.17 g/mol, XLogP of -2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate is sourced from PubChem (CID 169492832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).