(3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one

C9H18O5 — CID 134971429

IUPAC(3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@@H](O)CO
InChIInChI=1S/C9H18O5/c1-5(3-7(12)4-10)8(13)9(14)6(2)11/h5,7-10,12-14H,3-4H2,1-2H3/t5-,7-,8+,9+/m1/s1
InChIKeyXRWQDWDZMXPHMX-ZLNHGNLKSA-N
MW206.24 g/mol
LogP-1.32
Rot. Bonds6

About (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one

(3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one (PubChem CID 134971429) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one
PubChem CID134971429
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name(3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@@H](O)CO
InChIInChI=1S/C9H18O5/c1-5(3-7(12)4-10)8(13)9(14)6(2)11/h5,7-10,12-14H,3-4H2,1-2H3/t5-,7-,8+,9+/m1/s1
InChIKeyXRWQDWDZMXPHMX-ZLNHGNLKSA-N
XLogP-1.32
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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(3R,4R)-4-cyclohexyl-3,4-dihydroxybutan-2-one
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(2S,5R)-1,2,5,6-tetrahydroxyoctane-3,4-dione
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CID 54433388
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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one?
The IUPAC name of (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one (CID 134971429) is (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one.
What is the SMILES notation for (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one?
The canonical SMILES for (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one is CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@@H](O)CO.
What is the InChIKey of (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one?
The InChIKey is XRWQDWDZMXPHMX-ZLNHGNLKSA-N. The full InChI is InChI=1S/C9H18O5/c1-5(3-7(12)4-10)8(13)9(14)6(2)11/h5,7-10,12-14H,3-4H2,1-2H3/t5-,7-,8+,9+/m1/s1.
What are the key properties of (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one?
(3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one has a molecular weight of 206.24 g/mol, XLogP of -1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one is sourced from PubChem (CID 134971429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).