(3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate

C14H22O8 — CID 540110

IUPAC(3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H22O8/c1-7-12(20-9(3)16)11(6-19-8(2)15)22-14(18-5)13(7)21-10(4)17/h7,11-14H,6H2,1-5H3
InChIKeyHLLPAVLPSYJOOO-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.42
Rot. Bonds5

About (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate

(3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate (PubChem CID 540110) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate
PubChem CID540110
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H22O8/c1-7-12(20-9(3)16)11(6-19-8(2)15)22-14(18-5)13(7)21-10(4)17/h7,11-14H,6H2,1-5H3
InChIKeyHLLPAVLPSYJOOO-UHFFFAOYSA-N
XLogP0.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3,5-diacetyloxy-6-methoxy-4-methyloxan-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

Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate?
The IUPAC name of (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate (CID 540110) is (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate is COC1OC(COC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate?
The InChIKey is HLLPAVLPSYJOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-7-12(20-9(3)16)11(6-19-8(2)15)22-14(18-5)13(7)21-10(4)17/h7,11-14H,6H2,1-5H3.
What are the key properties of (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate?
(3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate has a molecular weight of 318.32 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-6-methoxy-4-methyloxan-2-yl)methyl acetate is sourced from PubChem (CID 540110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).