4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one

C10H20O6 — CID 22600717

IUPAC4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
SMILESCOC(C)(C(C)=O)C(C)(O)C(O)C(O)CO
InChIInChI=1S/C10H20O6/c1-6(12)10(3,16-4)9(2,15)8(14)7(13)5-11/h7-8,11,13-15H,5H2,1-4H3
InChIKeySUOHQGCCFSEWJG-UHFFFAOYSA-N
MW236.26 g/mol
LogP-1.55
Rot. Bonds6

About 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one

4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one (PubChem CID 22600717) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one.

Molecular Properties

Compound Name4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
PubChem CID22600717
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
SMILESCOC(C)(C(C)=O)C(C)(O)C(O)C(O)CO
InChIInChI=1S/C10H20O6/c1-6(12)10(3,16-4)9(2,15)8(14)7(13)5-11/h7-8,11,13-15H,5H2,1-4H3
InChIKeySUOHQGCCFSEWJG-UHFFFAOYSA-N
XLogP-1.55
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 175152462
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
CID 141176566
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one
CID 174661135
2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate
CID 175213467
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate
CID 159843269
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one?
The IUPAC name of 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one (CID 22600717) is 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one.
What is the SMILES notation for 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one?
The canonical SMILES for 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one is COC(C)(C(C)=O)C(C)(O)C(O)C(O)CO.
What is the InChIKey of 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one?
The InChIKey is SUOHQGCCFSEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6/c1-6(12)10(3,16-4)9(2,15)8(14)7(13)5-11/h7-8,11,13-15H,5H2,1-4H3.
What are the key properties of 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one?
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one has a molecular weight of 236.26 g/mol, XLogP of -1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one is sourced from PubChem (CID 22600717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).