(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one

C10H20O6 — CID 89221826

IUPAC(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
SMILESCC(C)(C)C(=O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C10H20O6/c1-10(2,3)9(16)8(15)7(14)6(13)5(12)4-11/h5-8,11-15H,4H2,1-3H3/t5?,6-,7+,8-/m1/s1
InChIKeyADTNIVQGULVMEB-KTUCCBJNSA-N
MW236.26 g/mol
LogP-1.96
Rot. Bonds5

About (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one

(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one (PubChem CID 89221826) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
PubChem CID89221826
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
SMILESCC(C)(C)C(=O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C10H20O6/c1-10(2,3)9(16)8(15)7(14)6(13)5(12)4-11/h5-8,11-15H,4H2,1-3H3/t5?,6-,7+,8-/m1/s1
InChIKeyADTNIVQGULVMEB-KTUCCBJNSA-N
XLogP-1.96
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one
CID 58201993
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
(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
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one?
The IUPAC name of (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one (CID 89221826) is (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one.
What is the SMILES notation for (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one?
The canonical SMILES for (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one is CC(C)(C)C(=O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO.
What is the InChIKey of (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one?
The InChIKey is ADTNIVQGULVMEB-KTUCCBJNSA-N. The full InChI is InChI=1S/C10H20O6/c1-10(2,3)9(16)8(15)7(14)6(13)5(12)4-11/h5-8,11-15H,4H2,1-3H3/t5?,6-,7+,8-/m1/s1.
What are the key properties of (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one?
(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one has a molecular weight of 236.26 g/mol, XLogP of -1.96, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one is sourced from PubChem (CID 89221826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).