dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate

C20H26O8 — CID 135068846

IUPACdimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
SMILESCCCCC1C2C(=O)C3(OC(C)=O)OCCC1C3C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C20H26O8/c1-5-6-7-11-12-8-9-27-20(28-10(2)21)16(12)15(19(24)26-4)14(18(23)25-3)13(11)17(20)22/h11-13,16H,5-9H2,1-4H3
InChIKeyQUXGWZAYWQAGFN-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.56
Rot. Bonds6

About dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate

dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate (PubChem CID 135068846) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
PubChem CID135068846
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Namedimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
SMILESCCCCC1C2C(=O)C3(OC(C)=O)OCCC1C3C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C20H26O8/c1-5-6-7-11-12-8-9-27-20(28-10(2)21)16(12)15(19(24)26-4)14(18(23)25-3)13(11)17(20)22/h11-13,16H,5-9H2,1-4H3
InChIKeyQUXGWZAYWQAGFN-UHFFFAOYSA-N
XLogP1.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.56
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 dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
The IUPAC name of dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate (CID 135068846) is dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate is CCCCC1C2C(=O)C3(OC(C)=O)OCCC1C3C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
The InChIKey is QUXGWZAYWQAGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-5-6-7-11-12-8-9-27-20(28-10(2)21)16(12)15(19(24)26-4)14(18(23)25-3)13(11)17(20)22/h11-13,16H,5-9H2,1-4H3.
What are the key properties of dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate has a molecular weight of 394.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyloxy-11-butyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate is sourced from PubChem (CID 135068846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).