(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one

C17H18ClNO6 — CID 44566065

IUPAC(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCOC1=C/C(=N\O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C17H18ClNO6/c1-8-5-9(19-21)6-12(24-4)17(8)16(20)13-10(22-2)7-11(23-3)14(18)15(13)25-17/h6-8,21H,5H2,1-4H3/b19-9-/t8-,17+/m1/s1
InChIKeyOVQUIBVMVDMJJI-MVDOQPSKSA-N
MW367.79 g/mol
LogP3.07
Rot. Bonds3

About (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one

(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one (PubChem CID 44566065) has the molecular formula C17H18ClNO6 and a molecular weight of 367.79 g/mol. Its IUPAC name is (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one.

Molecular Properties

Compound Name(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
PubChem CID44566065
Molecular FormulaC17H18ClNO6
Molecular Weight367.79 g/mol
Exact Mass367.08
IUPAC Name(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCOC1=C/C(=N\O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C17H18ClNO6/c1-8-5-9(19-21)6-12(24-4)17(8)16(20)13-10(22-2)7-11(23-3)14(18)15(13)25-17/h6-8,21H,5H2,1-4H3/b19-9-/t8-,17+/m1/s1
InChIKeyOVQUIBVMVDMJJI-MVDOQPSKSA-N
XLogP3.07
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.07
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'}

Analyze (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one 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,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The IUPAC name of (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one (CID 44566065) is (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one.
What is the SMILES notation for (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The canonical SMILES for (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one is COC1=C/C(=N\O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The InChIKey is OVQUIBVMVDMJJI-MVDOQPSKSA-N. The full InChI is InChI=1S/C17H18ClNO6/c1-8-5-9(19-21)6-12(24-4)17(8)16(20)13-10(22-2)7-11(23-3)14(18)15(13)25-17/h6-8,21H,5H2,1-4H3/b19-9-/t8-,17+/m1/s1.
What are the key properties of (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one?
(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one has a molecular weight of 367.79 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one is sourced from PubChem (CID 44566065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).