3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C21H26Cl2O7 — CID 159051257

IUPAC3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1(OC)C(Cl)C(=O)C2(C)C=CC1(C)O2.COC1=C(Cl)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H15ClO4.C10H11ClO3/c1-9-5-6-10(2,16-9)11(14-3,15-4)7(12)8(9)13;1-9-4-5-10(2,14-9)8(13-3)6(11)7(9)12/h5-7H,1-4H3;4-5H,1-3H3
InChIKeyJXHHSELEIBPVHA-UHFFFAOYSA-N
MW461.34 g/mol
LogP3.04
Rot. Bonds3

About 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 159051257) has the molecular formula C21H26Cl2O7 and a molecular weight of 461.34 g/mol. Its IUPAC name is 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID159051257
Molecular FormulaC21H26Cl2O7
Molecular Weight461.34 g/mol
Exact Mass460.11
IUPAC Name3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1(OC)C(Cl)C(=O)C2(C)C=CC1(C)O2.COC1=C(Cl)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H15ClO4.C10H11ClO3/c1-9-5-6-10(2,16-9)11(14-3,15-4)7(12)8(9)13;1-9-4-5-10(2,14-9)8(13-3)6(11)7(9)12/h5-7H,1-4H3;4-5H,1-3H3
InChIKeyJXHHSELEIBPVHA-UHFFFAOYSA-N
XLogP3.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 159051257) is 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is COC1(OC)C(Cl)C(=O)C2(C)C=CC1(C)O2.COC1=C(Cl)C(=O)C2(C)C=CC1(C)O2.
What is the InChIKey of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is JXHHSELEIBPVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4.C10H11ClO3/c1-9-5-6-10(2,16-9)11(14-3,15-4)7(12)8(9)13;1-9-4-5-10(2,14-9)8(13-3)6(11)7(9)12/h5-7H,1-4H3;4-5H,1-3H3.
What are the key properties of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 461.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one;3-chloro-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 159051257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).