methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate

C13H20O8 — CID 58818967

IUPACmethyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C13H20O8/c1-6-9(19-7(2)14)11(12(16)17-4)21-13(18-5)10(6)20-8(3)15/h6,9-11,13H,1-5H3
InChIKeyCVDOLOADEBJLCB-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.03
Rot. Bonds4

About methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate

methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate (PubChem CID 58818967) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate
PubChem CID58818967
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Namemethyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C13H20O8/c1-6-9(19-7(2)14)11(12(16)17-4)21-13(18-5)10(6)20-8(3)15/h6,9-11,13H,1-5H3
InChIKeyCVDOLOADEBJLCB-UHFFFAOYSA-N
XLogP0.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate?
The IUPAC name of methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate (CID 58818967) is methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate?
The canonical SMILES for methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate is COC(=O)C1OC(OC)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate?
The InChIKey is CVDOLOADEBJLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-6-9(19-7(2)14)11(12(16)17-4)21-13(18-5)10(6)20-8(3)15/h6,9-11,13H,1-5H3.
What are the key properties of methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate?
methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diacetyloxy-6-methoxy-4-methyloxane-2-carboxylate is sourced from PubChem (CID 58818967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).