(1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione

C17H17ClO3 — CID 134820691

IUPAC(1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione
SMILESC=CCOC[C@H]1[C@@H](c2ccccc2Cl)C12C(=O)CCC2=O
InChIInChI=1S/C17H17ClO3/c1-2-9-21-10-12-16(11-5-3-4-6-13(11)18)17(12)14(19)7-8-15(17)20/h2-6,12,16H,1,7-10H2/t12-,16+/m0/s1
InChIKeyJTYYBXXLJMUZHC-BLLLJJGKSA-N
MW304.77 g/mol
LogP3.17
Rot. Bonds5

About (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione

(1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione (PubChem CID 134820691) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione.

Molecular Properties

Compound Name(1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione
PubChem CID134820691
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name(1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione
SMILESC=CCOC[C@H]1[C@@H](c2ccccc2Cl)C12C(=O)CCC2=O
InChIInChI=1S/C17H17ClO3/c1-2-9-21-10-12-16(11-5-3-4-6-13(11)18)17(12)14(19)7-8-15(17)20/h2-6,12,16H,1,7-10H2/t12-,16+/m0/s1
InChIKeyJTYYBXXLJMUZHC-BLLLJJGKSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione?
The IUPAC name of (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione (CID 134820691) is (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione.
What is the SMILES notation for (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione?
The canonical SMILES for (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione is C=CCOC[C@H]1[C@@H](c2ccccc2Cl)C12C(=O)CCC2=O.
What is the InChIKey of (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione?
The InChIKey is JTYYBXXLJMUZHC-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-2-9-21-10-12-16(11-5-3-4-6-13(11)18)17(12)14(19)7-8-15(17)20/h2-6,12,16H,1,7-10H2/t12-,16+/m0/s1.
What are the key properties of (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione?
(1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione has a molecular weight of 304.77 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione is sourced from PubChem (CID 134820691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).