3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione

C12H22O7 — CID 175535268

IUPAC3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione
SMILESCC(=O)C(O)C(C)(O)C(C)(O)C(C)(O)C(O)C(C)=O
InChIInChI=1S/C12H22O7/c1-6(13)8(15)10(3,17)12(5,19)11(4,18)9(16)7(2)14/h8-9,15-19H,1-5H3
InChIKeyWZMYTDXAHLCQNL-UHFFFAOYSA-N
MW278.30 g/mol
LogP-1.86
Rot. Bonds6

About 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione

3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione (PubChem CID 175535268) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione.

Molecular Properties

Compound Name3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione
PubChem CID175535268
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione
SMILESCC(=O)C(O)C(C)(O)C(C)(O)C(C)(O)C(O)C(C)=O
InChIInChI=1S/C12H22O7/c1-6(13)8(15)10(3,17)12(5,19)11(4,18)9(16)7(2)14/h8-9,15-19H,1-5H3
InChIKeyWZMYTDXAHLCQNL-UHFFFAOYSA-N
XLogP-1.86
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione
CID 87434570
2-methylpropane-1,1,2-triol
CID 22500679
3,4,6,7-tetrahydroxy-2,2,3,7,8,8-hexamethylnonan-5-one
CID 87681486
5-bromo-4,4-bis[bromo(hydroxy)methyl]-3,5-dihydroxypentan-2-one
CID 154125261
1,1-dihydroxypropan-2-one;propane-1,1,1-triol
CID 141396030
2-methylpropan-2-ol;propan-2-one;hydrate
CID 86602953
2,3-dihydroxy-2-(hydroxymethyl)-4-oxopentanoic acid
CID 154587472
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3-hydroxypentane-2,4-dione;zinc
CID 171785391
(3R,4R)-3,4-dihydroxy-3,5-dimethylhexan-2-one
CID 131860482
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
5-hydroxy-3,5-dimethylhexan-2-one
CID 79428904

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione?
The IUPAC name of 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione (CID 175535268) is 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione.
What is the SMILES notation for 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione?
The canonical SMILES for 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione is CC(=O)C(O)C(C)(O)C(C)(O)C(C)(O)C(O)C(C)=O.
What is the InChIKey of 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione?
The InChIKey is WZMYTDXAHLCQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7/c1-6(13)8(15)10(3,17)12(5,19)11(4,18)9(16)7(2)14/h8-9,15-19H,1-5H3.
What are the key properties of 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione?
3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione has a molecular weight of 278.30 g/mol, XLogP of -1.86, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentahydroxy-4,5,6-trimethylnonane-2,8-dione is sourced from PubChem (CID 175535268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).