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

C21H25ClO6 — CID 25171427

IUPAC(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCCCCCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C21H25ClO6/c1-5-6-7-8-27-16-10-13(23)9-12(2)21(16)20(24)17-14(25-3)11-15(26-4)18(22)19(17)28-21/h10-12H,5-9H2,1-4H3/t12-,21+/m1/s1
InChIKeyOVSVDTPXTGNTEA-GTJPDFRWSA-N
MW408.88 g/mol
LogP4.37
Rot. Bonds7

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

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 25171427) has the molecular formula C21H25ClO6 and a molecular weight of 408.88 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID25171427
Molecular FormulaC21H25ClO6
Molecular Weight408.88 g/mol
Exact Mass408.13
IUPAC Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCCCCCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C21H25ClO6/c1-5-6-7-8-27-16-10-13(23)9-12(2)21(16)20(24)17-14(25-3)11-15(26-4)18(22)19(17)28-21/h10-12H,5-9H2,1-4H3/t12-,21+/m1/s1
InChIKeyOVSVDTPXTGNTEA-GTJPDFRWSA-N
XLogP4.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 25171427) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is CCCCCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is OVSVDTPXTGNTEA-GTJPDFRWSA-N. The full InChI is InChI=1S/C21H25ClO6/c1-5-6-7-8-27-16-10-13(23)9-12(2)21(16)20(24)17-14(25-3)11-15(26-4)18(22)19(17)28-21/h10-12H,5-9H2,1-4H3/t12-,21+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 408.88 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 25171427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).