(4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate

C15H20O8 — CID 73126451

IUPAC(4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate
SMILESC#CCOC1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O8/c1-6-7-19-15-14(23-11(5)18)13(22-10(4)17)12(8(2)20-15)21-9(3)16/h1,8,12-15H,7H2,2-5H3
InChIKeyWVHFUGQYVRPIGA-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.18
Rot. Bonds5

About (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate

(4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate (PubChem CID 73126451) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate
PubChem CID73126451
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name(4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate
SMILESC#CCOC1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O8/c1-6-7-19-15-14(23-11(5)18)13(22-10(4)17)12(8(2)20-15)21-9(3)16/h1,8,12-15H,7H2,2-5H3
InChIKeyWVHFUGQYVRPIGA-UHFFFAOYSA-N
XLogP0.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate (CID 73126451) is (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate is C#CCOC1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate?
The InChIKey is WVHFUGQYVRPIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-6-7-19-15-14(23-11(5)18)13(22-10(4)17)12(8(2)20-15)21-9(3)16/h1,8,12-15H,7H2,2-5H3.
What are the key properties of (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate?
(4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate has a molecular weight of 328.32 g/mol, XLogP of 0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate is sourced from PubChem (CID 73126451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).