(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one

C11H22O7 — CID 58201993

IUPAC(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one
SMILESCC(C)(C)C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H22O7/c1-11(2,3)10(18)9(17)8(16)7(15)6(14)5(13)4-12/h5-9,12-17H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyDOQUAHSWIMURSH-SYHAXYEDSA-N
MW266.29 g/mol
LogP-2.60
Rot. Bonds6

About (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one

(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one (PubChem CID 58201993) has the molecular formula C11H22O7 and a molecular weight of 266.29 g/mol. Its IUPAC name is (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one.

Molecular Properties

Compound Name(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one
PubChem CID58201993
Molecular FormulaC11H22O7
Molecular Weight266.29 g/mol
Exact Mass266.14
IUPAC Name(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one
SMILESCC(C)(C)C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H22O7/c1-11(2,3)10(18)9(17)8(16)7(15)6(14)5(13)4-12/h5-9,12-17H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyDOQUAHSWIMURSH-SYHAXYEDSA-N
XLogP-2.60
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.29
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one with MolForge

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Related Compounds

(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
CID 89221826
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 131846607
CID 131846607
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
CID 54524447
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one?
The IUPAC name of (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one (CID 58201993) is (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one.
What is the SMILES notation for (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one?
The canonical SMILES for (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one is CC(C)(C)C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one?
The InChIKey is DOQUAHSWIMURSH-SYHAXYEDSA-N. The full InChI is InChI=1S/C11H22O7/c1-11(2,3)10(18)9(17)8(16)7(15)6(14)5(13)4-12/h5-9,12-17H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one?
(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one has a molecular weight of 266.29 g/mol, XLogP of -2.60, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one is sourced from PubChem (CID 58201993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).