(5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate

C14H22O6 — CID 123761797

IUPAC(5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate
SMILESC=CCC1OC(COC(C)=O)C(C)C(O)C1OC(C)=O
InChIInChI=1S/C14H22O6/c1-5-6-11-14(19-10(4)16)13(17)8(2)12(20-11)7-18-9(3)15/h5,8,11-14,17H,1,6-7H2,2-4H3
InChIKeyVNZDJSSKADGEHO-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.82
Rot. Bonds5

About (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate

(5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate (PubChem CID 123761797) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate
PubChem CID123761797
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate
SMILESC=CCC1OC(COC(C)=O)C(C)C(O)C1OC(C)=O
InChIInChI=1S/C14H22O6/c1-5-6-11-14(19-10(4)16)13(17)8(2)12(20-11)7-18-9(3)15/h5,8,11-14,17H,1,6-7H2,2-4H3
InChIKeyVNZDJSSKADGEHO-UHFFFAOYSA-N
XLogP0.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate (CID 123761797) is (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate is C=CCC1OC(COC(C)=O)C(C)C(O)C1OC(C)=O.
What is the InChIKey of (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate?
The InChIKey is VNZDJSSKADGEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-6-11-14(19-10(4)16)13(17)8(2)12(20-11)7-18-9(3)15/h5,8,11-14,17H,1,6-7H2,2-4H3.
What are the key properties of (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate?
(5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate has a molecular weight of 286.32 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate is sourced from PubChem (CID 123761797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).