(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate

C15H24O7 — CID 177338031

IUPAC(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C(C)C)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H24O7/c1-8(2)12-6-13(20-10(4)17)15(21-11(5)18)14(22-12)7-19-9(3)16/h8,12-15H,6-7H2,1-5H3
InChIKeyFRYIRARTWWWFDP-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.23
Rot. Bonds5

About (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate

(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate (PubChem CID 177338031) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
PubChem CID177338031
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C(C)C)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H24O7/c1-8(2)12-6-13(20-10(4)17)15(21-11(5)18)14(22-12)7-19-9(3)16/h8,12-15H,6-7H2,1-5H3
InChIKeyFRYIRARTWWWFDP-UHFFFAOYSA-N
XLogP1.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate (CID 177338031) is (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate is CC(=O)OCC1OC(C(C)C)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate?
The InChIKey is FRYIRARTWWWFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-8(2)12-6-13(20-10(4)17)15(21-11(5)18)14(22-12)7-19-9(3)16/h8,12-15H,6-7H2,1-5H3.
What are the key properties of (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate?
(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate has a molecular weight of 316.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate is sourced from PubChem (CID 177338031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).