(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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Related Compounds

(3R)-3-hydroxy-4,4-dimethyloxolane-2-carbaldehyde
CID 174638920
5,5-dimethyl-4-propyloxan-2-one
CID 143693600
(2R)-3,4-difluoro-2-propyl-2H-furan-5-one
CID 125489195
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
cis-(3R,5S)-3-hydroxy-5-propylcyclohexan-1-one
CID 101106024
4,4-dimethyl-2-methylideneoxolan-3-ol
CID 89151704
(3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one
CID 10681641
5-hydroxy-4-propyloxolan-2-one
CID 23531071
(3R)-3-methoxy-4,4-dimethyloxolan-2-ol
CID 45082816
6-propylbicyclo[3.1.0]hexan-3-one
CID 72536529
N-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]propan-1-amine
CID 141342670
dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate
CID 168866248

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).