6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione

C11H14O6 — CID 158356577

IUPAC6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione
SMILESO=C1C=CC([C@@H]2OC(CO)[C@@H](O)[C@H]2O)C(=O)C1
InChIInChI=1S/C11H14O6/c12-4-8-9(15)10(16)11(17-8)6-2-1-5(13)3-7(6)14/h1-2,6,8-12,15-16H,3-4H2/t6?,8?,9-,10-,11+/m1/s1
InChIKeyGSYJILNXNNUALJ-XAYCWIAGSA-N
MW242.23 g/mol
LogP-1.82
Rot. Bonds2

About 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione

6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione (PubChem CID 158356577) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione
PubChem CID158356577
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione
SMILESO=C1C=CC([C@@H]2OC(CO)[C@@H](O)[C@H]2O)C(=O)C1
InChIInChI=1S/C11H14O6/c12-4-8-9(15)10(16)11(17-8)6-2-1-5(13)3-7(6)14/h1-2,6,8-12,15-16H,3-4H2/t6?,8?,9-,10-,11+/m1/s1
InChIKeyGSYJILNXNNUALJ-XAYCWIAGSA-N
XLogP-1.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione with MolForge

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Related Compounds

6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione
CID 167031391
2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one
CID 156769470
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 98044344
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyridin-3-one
CID 90944104
5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
CID 168992818
1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 155654314
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
CID 140510094
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione?
The IUPAC name of 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione (CID 158356577) is 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione is O=C1C=CC([C@@H]2OC(CO)[C@@H](O)[C@H]2O)C(=O)C1.
What is the InChIKey of 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione?
The InChIKey is GSYJILNXNNUALJ-XAYCWIAGSA-N. The full InChI is InChI=1S/C11H14O6/c12-4-8-9(15)10(16)11(17-8)6-2-1-5(13)3-7(6)14/h1-2,6,8-12,15-16H,3-4H2/t6?,8?,9-,10-,11+/m1/s1.
What are the key properties of 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione?
6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione has a molecular weight of 242.23 g/mol, XLogP of -1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 158356577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).