(2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one

C10H18O3 — CID 130891192

IUPAC(2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one
SMILESCCC[C@@H]1OCC(C)(C)[C@H](O)C1=O
InChIInChI=1S/C10H18O3/c1-4-5-7-8(11)9(12)10(2,3)6-13-7/h7,9,12H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyHWRCTGMBJFPCCC-IONNQARKSA-N
MW186.25 g/mol
LogP1.14
Rot. Bonds2

About (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one

(2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one (PubChem CID 130891192) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one
PubChem CID130891192
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one
SMILESCCC[C@@H]1OCC(C)(C)[C@H](O)C1=O
InChIInChI=1S/C10H18O3/c1-4-5-7-8(11)9(12)10(2,3)6-13-7/h7,9,12H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyHWRCTGMBJFPCCC-IONNQARKSA-N
XLogP1.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one?
The IUPAC name of (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one (CID 130891192) is (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one.
What is the SMILES notation for (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one?
The canonical SMILES for (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one is CCC[C@@H]1OCC(C)(C)[C@H](O)C1=O.
What is the InChIKey of (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one?
The InChIKey is HWRCTGMBJFPCCC-IONNQARKSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-7-8(11)9(12)10(2,3)6-13-7/h7,9,12H,4-6H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one?
(2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one has a molecular weight of 186.25 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-5,5-dimethyl-2-propyloxan-3-one is sourced from PubChem (CID 130891192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).