propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate

C14H24O6 — CID 153499594

IUPACpropan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate
SMILESCC(=O)O[C@H](C(=O)OC(C)C)[C@@H](CC(C)C)OC(C)=O
InChIInChI=1S/C14H24O6/c1-8(2)7-12(19-10(5)15)13(20-11(6)16)14(17)18-9(3)4/h8-9,12-13H,7H2,1-6H3/t12-,13+/m1/s1
InChIKeyFEXLBGKJPROQDU-OLZOCXBDSA-N
MW288.34 g/mol
LogP1.85
Rot. Bonds7

About propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate

propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate (PubChem CID 153499594) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate
PubChem CID153499594
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namepropan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate
SMILESCC(=O)O[C@H](C(=O)OC(C)C)[C@@H](CC(C)C)OC(C)=O
InChIInChI=1S/C14H24O6/c1-8(2)7-12(19-10(5)15)13(20-11(6)16)14(17)18-9(3)4/h8-9,12-13H,7H2,1-6H3/t12-,13+/m1/s1
InChIKeyFEXLBGKJPROQDU-OLZOCXBDSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
CID 141029389
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate
CID 153499614
propane;propan-2-yl acetate
CID 23325886
propan-2-yl acetate;hydrochloride
CID 87336432
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
CID 4863600
2,3,4-triacetyloxybutanoic acid
CID 77215762
1-acetyloxyethyl 2-amino-4-methylpentanoate
CID 87922143
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
CID 11831626
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate?
The IUPAC name of propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate (CID 153499594) is propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate?
The canonical SMILES for propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate is CC(=O)O[C@H](C(=O)OC(C)C)[C@@H](CC(C)C)OC(C)=O.
What is the InChIKey of propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate?
The InChIKey is FEXLBGKJPROQDU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24O6/c1-8(2)7-12(19-10(5)15)13(20-11(6)16)14(17)18-9(3)4/h8-9,12-13H,7H2,1-6H3/t12-,13+/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate?
propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate has a molecular weight of 288.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate is sourced from PubChem (CID 153499594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).