(2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one

C23H22ClNO6 — CID 25171850

IUPAC(2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N/O)C[C@H]1C
InChIInChI=1S/C23H22ClNO6/c1-13-9-15(25-27)10-18(30-12-14-7-5-4-6-8-14)23(13)22(26)19-16(28-2)11-17(29-3)20(24)21(19)31-23/h4-8,10-11,13,27H,9,12H2,1-3H3/b25-15+/t13-,23+/m1/s1
InChIKeyJNURSSSYRMVXBX-ONRMKSITSA-N
MW443.88 g/mol
LogP4.64
Rot. Bonds5

About (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one

(2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one (PubChem CID 25171850) has the molecular formula C23H22ClNO6 and a molecular weight of 443.88 g/mol. Its IUPAC name is (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one.

Molecular Properties

Compound Name(2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one
PubChem CID25171850
Molecular FormulaC23H22ClNO6
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Name(2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N/O)C[C@H]1C
InChIInChI=1S/C23H22ClNO6/c1-13-9-15(25-27)10-18(30-12-14-7-5-4-6-8-14)23(13)22(26)19-16(28-2)11-17(29-3)20(24)21(19)31-23/h4-8,10-11,13,27H,9,12H2,1-3H3/b25-15+/t13-,23+/m1/s1
InChIKeyJNURSSSYRMVXBX-ONRMKSITSA-N
XLogP4.64
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The IUPAC name of (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one (CID 25171850) is (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one.
What is the SMILES notation for (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The canonical SMILES for (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N/O)C[C@H]1C.
What is the InChIKey of (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The InChIKey is JNURSSSYRMVXBX-ONRMKSITSA-N. The full InChI is InChI=1S/C23H22ClNO6/c1-13-9-15(25-27)10-18(30-12-14-7-5-4-6-8-14)23(13)22(26)19-16(28-2)11-17(29-3)20(24)21(19)31-23/h4-8,10-11,13,27H,9,12H2,1-3H3/b25-15+/t13-,23+/m1/s1.
What are the key properties of (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
(2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one has a molecular weight of 443.88 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'E,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohexene]-3-one is sourced from PubChem (CID 25171850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).