(4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione

C12H20O4 — CID 134972642

IUPAC(4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione
SMILESCC(=O)C(=O)[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C12H20O4/c1-7-6-15-12(4,5)16-11(7)8(2)10(14)9(3)13/h7-8,11H,6H2,1-5H3/t7-,8+,11-/m1/s1
InChIKeyHBTLGFKPNLFFIN-VHSKPIJISA-N
MW228.29 g/mol
LogP1.57
Rot. Bonds3

About (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione

(4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione (PubChem CID 134972642) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione.

Molecular Properties

Compound Name(4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione
PubChem CID134972642
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione
SMILESCC(=O)C(=O)[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C12H20O4/c1-7-6-15-12(4,5)16-11(7)8(2)10(14)9(3)13/h7-8,11H,6H2,1-5H3/t7-,8+,11-/m1/s1
InChIKeyHBTLGFKPNLFFIN-VHSKPIJISA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione with MolForge

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 11127633
(2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one
CID 126746298
(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10845724
(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one
CID 51051253
Cyclopentyl-(2,2-dimethyl-1,3-dioxan-5-yl)methanone
CID 10560494
5-(5-Methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 23004044
2-(2,2-Dimethyl-[1,3]dioxan-4-yl)-2-methyl-pentan-3-one
CID 23249714
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one
CID 23249715
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one
CID 23249716
Cyclohexyl-(2,2-dimethyl-1,3-dioxan-5-yl)methanone
CID 53958111
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 54227088
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
CID 54229070

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione?
The IUPAC name of (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione (CID 134972642) is (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione.
What is the SMILES notation for (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione?
The canonical SMILES for (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione is CC(=O)C(=O)[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione?
The InChIKey is HBTLGFKPNLFFIN-VHSKPIJISA-N. The full InChI is InChI=1S/C12H20O4/c1-7-6-15-12(4,5)16-11(7)8(2)10(14)9(3)13/h7-8,11H,6H2,1-5H3/t7-,8+,11-/m1/s1.
What are the key properties of (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione?
(4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione has a molecular weight of 228.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione is sourced from PubChem (CID 134972642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).