(3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one

C12H22O3 — CID 171119151

IUPAC(3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one
SMILESCC(O)CC(C)[C@H]1OC(=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C12H22O3/c1-7-5-9(3)12(14)15-11(7)8(2)6-10(4)13/h7-11,13H,5-6H2,1-4H3/t7-,8?,9-,10?,11+/m1/s1
InChIKeyJMHYHDNUCNIVPD-RVHRAGPCSA-N
MW214.30 g/mol
LogP1.98
Rot. Bonds3

About (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one

(3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one (PubChem CID 171119151) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one
PubChem CID171119151
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one
SMILESCC(O)CC(C)[C@H]1OC(=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C12H22O3/c1-7-5-9(3)12(14)15-11(7)8(2)6-10(4)13/h7-11,13H,5-6H2,1-4H3/t7-,8?,9-,10?,11+/m1/s1
InChIKeyJMHYHDNUCNIVPD-RVHRAGPCSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one (CID 171119151) is (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one is CC(O)CC(C)[C@H]1OC(=O)[C@H](C)C[C@H]1C.
What is the InChIKey of (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one?
The InChIKey is JMHYHDNUCNIVPD-RVHRAGPCSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-5-9(3)12(14)15-11(7)8(2)6-10(4)13/h7-11,13H,5-6H2,1-4H3/t7-,8?,9-,10?,11+/m1/s1.
What are the key properties of (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one?
(3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one has a molecular weight of 214.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-6-(4-hydroxypentan-2-yl)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 171119151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).