(2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C16H14Cl2O5 — CID 56924745

IUPAC(2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Cl)C[C@H]1C)C2=O
InChIInChI=1S/C16H14Cl2O5/c1-7-4-8(17)5-11(19)16(7)15(20)12-9(21-2)6-10(22-3)13(18)14(12)23-16/h5-7H,4H2,1-3H3/t7-,16+/m1/s1
InChIKeyDWFAJTZKBVTMQY-QZTNRIJFSA-N
MW357.19 g/mol
LogP3.40
Rot. Bonds2

About (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 56924745) has the molecular formula C16H14Cl2O5 and a molecular weight of 357.19 g/mol. Its IUPAC name is (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID56924745
Molecular FormulaC16H14Cl2O5
Molecular Weight357.19 g/mol
Exact Mass356.02
IUPAC Name(2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Cl)C[C@H]1C)C2=O
InChIInChI=1S/C16H14Cl2O5/c1-7-4-8(17)5-11(19)16(7)15(20)12-9(21-2)6-10(22-3)13(18)14(12)23-16/h5-7H,4H2,1-3H3/t7-,16+/m1/s1
InChIKeyDWFAJTZKBVTMQY-QZTNRIJFSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 56924745) is (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Cl)C[C@H]1C)C2=O.
What is the InChIKey of (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is DWFAJTZKBVTMQY-QZTNRIJFSA-N. The full InChI is InChI=1S/C16H14Cl2O5/c1-7-4-8(17)5-11(19)16(7)15(20)12-9(21-2)6-10(22-3)13(18)14(12)23-16/h5-7H,4H2,1-3H3/t7-,16+/m1/s1.
What are the key properties of (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 357.19 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-3',7-dichloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 56924745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).