(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one

C9H18O6 — CID 22820555

IUPAC(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one
SMILESCO[C@@](C)(C(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-5(11)9(2,15-3)8(14)7(13)6(12)4-10/h6-8,10,12-14H,4H2,1-3H3/t6-,7-,8+,9+/m1/s1
InChIKeyLZYQDIWFCLDJGG-HXFLIBJXSA-N
MW222.24 g/mol
LogP-1.94
Rot. Bonds6

About (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one

(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one (PubChem CID 22820555) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one
PubChem CID22820555
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one
SMILESCO[C@@](C)(C(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-5(11)9(2,15-3)8(14)7(13)6(12)4-10/h6-8,10,12-14H,4H2,1-3H3/t6-,7-,8+,9+/m1/s1
InChIKeyLZYQDIWFCLDJGG-HXFLIBJXSA-N
XLogP-1.94
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one?
The IUPAC name of (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one (CID 22820555) is (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one is CO[C@@](C)(C(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one?
The InChIKey is LZYQDIWFCLDJGG-HXFLIBJXSA-N. The full InChI is InChI=1S/C9H18O6/c1-5(11)9(2,15-3)8(14)7(13)6(12)4-10/h6-8,10,12-14H,4H2,1-3H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one?
(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one has a molecular weight of 222.24 g/mol, XLogP of -1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-3-methoxy-3-methylheptan-2-one is sourced from PubChem (CID 22820555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).