[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate

C15H20Cl2O6 — CID 11428580

IUPAC[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESC=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@H](COC(C)=O)C[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C15H20Cl2O6/c1-5-6-12(20)11(19)14(17)10(8-23-9(2)18)7-13(12,16)15(14,21-3)22-4/h5,10,20H,1,6-8H2,2-4H3/t10-,12+,13-,14+/m0/s1
InChIKeyVSYZXFHBRHTEEI-AHLTXXRQSA-N
MW367.23 g/mol
LogP1.40
Rot. Bonds6

About [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate

[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate (PubChem CID 11428580) has the molecular formula C15H20Cl2O6 and a molecular weight of 367.23 g/mol. Its IUPAC name is [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
PubChem CID11428580
Molecular FormulaC15H20Cl2O6
Molecular Weight367.23 g/mol
Exact Mass366.06
IUPAC Name[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESC=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@H](COC(C)=O)C[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C15H20Cl2O6/c1-5-6-12(20)11(19)14(17)10(8-23-9(2)18)7-13(12,16)15(14,21-3)22-4/h5,10,20H,1,6-8H2,2-4H3/t10-,12+,13-,14+/m0/s1
InChIKeyVSYZXFHBRHTEEI-AHLTXXRQSA-N
XLogP1.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The IUPAC name of [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate (CID 11428580) is [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate.
What is the SMILES notation for [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The canonical SMILES for [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate is C=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@H](COC(C)=O)C[C@@]1(Cl)C2(OC)OC.
What is the InChIKey of [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The InChIKey is VSYZXFHBRHTEEI-AHLTXXRQSA-N. The full InChI is InChI=1S/C15H20Cl2O6/c1-5-6-12(20)11(19)14(17)10(8-23-9(2)18)7-13(12,16)15(14,21-3)22-4/h5,10,20H,1,6-8H2,2-4H3/t10-,12+,13-,14+/m0/s1.
What are the key properties of [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate has a molecular weight of 367.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate is sourced from PubChem (CID 11428580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).