(3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one

C9H18O6 — CID 54211027

IUPAC(3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one
SMILESCC(O)[C@@H](O)[C@@](C)(O)[C@](C)(O)C(=O)CO
InChIInChI=1S/C9H18O6/c1-5(11)7(13)9(3,15)8(2,14)6(12)4-10/h5,7,10-11,13-15H,4H2,1-3H3/t5?,7-,8-,9-/m1/s1
InChIKeyPVYRDSGEXGYDTE-BSUQUYKDSA-N
MW222.24 g/mol
LogP-2.21
Rot. Bonds5

About (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one

(3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one (PubChem CID 54211027) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one
PubChem CID54211027
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one
SMILESCC(O)[C@@H](O)[C@@](C)(O)[C@](C)(O)C(=O)CO
InChIInChI=1S/C9H18O6/c1-5(11)7(13)9(3,15)8(2,14)6(12)4-10/h5,7,10-11,13-15H,4H2,1-3H3/t5?,7-,8-,9-/m1/s1
InChIKeyPVYRDSGEXGYDTE-BSUQUYKDSA-N
XLogP-2.21
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5,6,7-Pentahydroxyheptan-2-one
CID 13632470
Ethyl glucose
CID 18650032
7-Deoxy-D-altro-2-heptulose
CID 56841647
1-Deoxy-d-altro-heptulose
CID 129661208
1-deoxy-D-manno-heptulose
CID 193198
Methyl galactose
CID 22850658
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 11571946
Octyl glucose
CID 11587389
4-Methylmannose
CID 18451710
Di(lactoyl)lactic acid
CID 18760901
Octanoylglucose
CID 21352011
Hydroxyethyl glucose
CID 22807098

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one?
The IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one (CID 54211027) is (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one?
The canonical SMILES for (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one is CC(O)[C@@H](O)[C@@](C)(O)[C@](C)(O)C(=O)CO.
What is the InChIKey of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one?
The InChIKey is PVYRDSGEXGYDTE-BSUQUYKDSA-N. The full InChI is InChI=1S/C9H18O6/c1-5(11)7(13)9(3,15)8(2,14)6(12)4-10/h5,7,10-11,13-15H,4H2,1-3H3/t5?,7-,8-,9-/m1/s1.
What are the key properties of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one?
(3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one has a molecular weight of 222.24 g/mol, XLogP of -2.21, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,3,4,5,6-pentahydroxy-3,4-dimethylheptan-2-one is sourced from PubChem (CID 54211027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).