(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one

C27H24ClNO6 — CID 25172056

IUPAC(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccc3ccccc23)=C/C(=N\O)C[C@H]1C
InChIInChI=1S/C27H24ClNO6/c1-15-11-18(29-31)12-22(34-14-17-9-6-8-16-7-4-5-10-19(16)17)27(15)26(30)23-20(32-2)13-21(33-3)24(28)25(23)35-27/h4-10,12-13,15,31H,11,14H2,1-3H3/b29-18-/t15-,27+/m1/s1
InChIKeyQLEKTANOUAJACT-BLUNBCLOSA-N
MW493.94 g/mol
LogP5.80
Rot. Bonds5

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

(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one (PubChem CID 25172056) has the molecular formula C27H24ClNO6 and a molecular weight of 493.94 g/mol. Its IUPAC name is (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one.

Molecular Properties

Compound Name(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one
PubChem CID25172056
Molecular FormulaC27H24ClNO6
Molecular Weight493.94 g/mol
Exact Mass493.13
IUPAC Name(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccc3ccccc23)=C/C(=N\O)C[C@H]1C
InChIInChI=1S/C27H24ClNO6/c1-15-11-18(29-31)12-22(34-14-17-9-6-8-16-7-4-5-10-19(16)17)27(15)26(30)23-20(32-2)13-21(33-3)24(28)25(23)35-27/h4-10,12-13,15,31H,11,14H2,1-3H3/b29-18-/t15-,27+/m1/s1
InChIKeyQLEKTANOUAJACT-BLUNBCLOSA-N
XLogP5.80
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.80
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'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The IUPAC name of (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one (CID 25172056) is (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one.
What is the SMILES notation for (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The canonical SMILES for (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccc3ccccc23)=C/C(=N\O)C[C@H]1C.
What is the InChIKey of (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one?
The InChIKey is QLEKTANOUAJACT-BLUNBCLOSA-N. The full InChI is InChI=1S/C27H24ClNO6/c1-15-11-18(29-31)12-22(34-14-17-9-6-8-16-7-4-5-10-19(16)17)27(15)26(30)23-20(32-2)13-21(33-3)24(28)25(23)35-27/h4-10,12-13,15,31H,11,14H2,1-3H3/b29-18-/t15-,27+/m1/s1.
What are the key properties of (2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one?
(2S,3'Z,5'R)-7-chloro-3'-hydroxyimino-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one has a molecular weight of 493.94 g/mol, XLogP of 5.80, 5 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-4,6-dimethoxy-5'-methyl-1'-(naphthalen-1-ylmethoxy)spiro[1-benzofuran-2,6'-cyclohexene]-3-one is sourced from PubChem (CID 25172056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).