(3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate

C17H24O10 — CID 539900

IUPAC(3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate
SMILESC=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3
InChIKeyCRUHDGOVWKFJBM-UHFFFAOYSA-N
MW388.37 g/mol
LogP0.27
Rot. Bonds8

About (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate (PubChem CID 539900) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate
PubChem CID539900
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name(3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate
SMILESC=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3
InChIKeyCRUHDGOVWKFJBM-UHFFFAOYSA-N
XLogP0.27
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate (CID 539900) is (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate is C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate?
The InChIKey is CRUHDGOVWKFJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate has a molecular weight of 388.37 g/mol, XLogP of 0.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 539900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).