(4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one

C10H20O3 — CID 11217700

IUPAC(4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)O
InChIInChI=1S/C10H20O3/c1-6(2)8(11)7(3)9(12)10(4,5)13/h6-8,11,13H,1-5H3/t7-,8+/m1/s1
InChIKeyZUCXAZDSVDTBCA-SFYZADRCSA-N
MW188.27 g/mol
LogP0.98
Rot. Bonds4

About (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one

(4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one (PubChem CID 11217700) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one.

Molecular Properties

Compound Name(4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one
PubChem CID11217700
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)O
InChIInChI=1S/C10H20O3/c1-6(2)8(11)7(3)9(12)10(4,5)13/h6-8,11,13H,1-5H3/t7-,8+/m1/s1
InChIKeyZUCXAZDSVDTBCA-SFYZADRCSA-N
XLogP0.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one?
The IUPAC name of (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one (CID 11217700) is (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one.
What is the SMILES notation for (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one?
The canonical SMILES for (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one is CC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)O.
What is the InChIKey of (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one?
The InChIKey is ZUCXAZDSVDTBCA-SFYZADRCSA-N. The full InChI is InChI=1S/C10H20O3/c1-6(2)8(11)7(3)9(12)10(4,5)13/h6-8,11,13H,1-5H3/t7-,8+/m1/s1.
What are the key properties of (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one?
(4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one has a molecular weight of 188.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,5-dihydroxy-2,4,6-trimethylheptan-3-one is sourced from PubChem (CID 11217700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).