(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one

C9H16O3 — CID 11105821

IUPAC(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
SMILESCC(C)[C@H]1OC(=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H16O3/c1-5(2)9-6(3)7(10)4-8(11)12-9/h5-7,9-10H,4H2,1-3H3/t6-,7+,9+/m0/s1
InChIKeyGZGROEXVPWSNDV-LKEWCRSYSA-N
MW172.22 g/mol
LogP0.95
Rot. Bonds1

About (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one

(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one (PubChem CID 11105821) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
PubChem CID11105821
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
SMILESCC(C)[C@H]1OC(=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H16O3/c1-5(2)9-6(3)7(10)4-8(11)12-9/h5-7,9-10H,4H2,1-3H3/t6-,7+,9+/m0/s1
InChIKeyGZGROEXVPWSNDV-LKEWCRSYSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one?
The IUPAC name of (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one (CID 11105821) is (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one.
What is the SMILES notation for (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one?
The canonical SMILES for (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one is CC(C)[C@H]1OC(=O)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one?
The InChIKey is GZGROEXVPWSNDV-LKEWCRSYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5(2)9-6(3)7(10)4-8(11)12-9/h5-7,9-10H,4H2,1-3H3/t6-,7+,9+/m0/s1.
What are the key properties of (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one?
(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one is sourced from PubChem (CID 11105821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).