3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal

C12H18O9 — CID 175569272

IUPAC3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal
SMILESCC1=C(C)C(=O)OC1=O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C6H6O3/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-4(2)6(8)9-5(3)7/h1,3-6,8-12H,2H2;1-2H3
InChIKeyIAJSTJXKFWEFIN-UHFFFAOYSA-N
MW306.27 g/mol
LogP-2.97
Rot. Bonds5

About 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal

3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175569272) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal
PubChem CID175569272
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal
SMILESCC1=C(C)C(=O)OC1=O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C6H6O3/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-4(2)6(8)9-5(3)7/h1,3-6,8-12H,2H2;1-2H3
InChIKeyIAJSTJXKFWEFIN-UHFFFAOYSA-N
XLogP-2.97
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
CID 89396739
CID 89396739

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal (CID 175569272) is 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal is CC1=C(C)C(=O)OC1=O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is IAJSTJXKFWEFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C6H6O3/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-4(2)6(8)9-5(3)7/h1,3-6,8-12H,2H2;1-2H3.
What are the key properties of 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal?
3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 306.27 g/mol, XLogP of -2.97, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylfuran-2,5-dione;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175569272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).