(3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione

C12H20O4 — CID 101242064

IUPAC(3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione
SMILESCC[C@@H](O)[C@H](C)C1OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C12H20O4/c1-5-9(13)6(2)11-7(3)10(14)8(4)12(15)16-11/h6-9,11,13H,5H2,1-4H3/t6-,7-,8+,9+,11?/m0/s1
InChIKeyFADIVWYZKATBNV-DMSCBXGJSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds3

About (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione

(3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione (PubChem CID 101242064) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name(3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione
PubChem CID101242064
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione
SMILESCC[C@@H](O)[C@H](C)C1OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C12H20O4/c1-5-9(13)6(2)11-7(3)10(14)8(4)12(15)16-11/h6-9,11,13H,5H2,1-4H3/t6-,7-,8+,9+,11?/m0/s1
InChIKeyFADIVWYZKATBNV-DMSCBXGJSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione?
The IUPAC name of (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione (CID 101242064) is (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione.
What is the SMILES notation for (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione?
The canonical SMILES for (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione is CC[C@@H](O)[C@H](C)C1OC(=O)[C@H](C)C(=O)[C@@H]1C.
What is the InChIKey of (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione?
The InChIKey is FADIVWYZKATBNV-DMSCBXGJSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9(13)6(2)11-7(3)10(14)8(4)12(15)16-11/h6-9,11,13H,5H2,1-4H3/t6-,7-,8+,9+,11?/m0/s1.
What are the key properties of (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione?
(3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione has a molecular weight of 228.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyloxane-2,4-dione is sourced from PubChem (CID 101242064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).