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

C20H24O9 — CID 3453887

IUPAC(3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24O9/c1-11(21)25-10-16-18(26-12(2)22)20(28-14(4)24)19(27-13(3)23)17(29-16)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3
InChIKeyRSVDHRRPXRATQV-UHFFFAOYSA-N
MW408.40 g/mol
LogP1.48
Rot. Bonds6

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

(3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate (PubChem CID 3453887) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate
PubChem CID3453887
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name(3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24O9/c1-11(21)25-10-16-18(26-12(2)22)20(28-14(4)24)19(27-13(3)23)17(29-16)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3
InChIKeyRSVDHRRPXRATQV-UHFFFAOYSA-N
XLogP1.48
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate (CID 3453887) is (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate?
The InChIKey is RSVDHRRPXRATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O9/c1-11(21)25-10-16-18(26-12(2)22)20(28-14(4)24)19(27-13(3)23)17(29-16)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate has a molecular weight of 408.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-phenyloxan-2-yl)methyl acetate is sourced from PubChem (CID 3453887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).