(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C29H24ClNO9 — CID 125429218

IUPAC(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
SMILESCOc1ccc2occ([C@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)c2c1
InChIInChI=1S/C29H24ClNO9/c1-12-7-17-22(27(34)29(12)28(35)23-19(37-3)10-20(38-4)24(30)26(23)40-29)14(9-21(32)31-17)16-11-39-18-6-5-13(36-2)8-15(18)25(16)33/h5-6,8,10-12,14H,7,9H2,1-4H3,(H,31,32)/t12-,14-,29+/m1/s1
InChIKeyOSMCLKCOCKNQFA-ZLLLFYEHSA-N
MW565.96 g/mol
LogP3.95
Rot. Bonds4

About (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125429218) has the molecular formula C29H24ClNO9 and a molecular weight of 565.96 g/mol. Its IUPAC name is (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

Compound Name(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
PubChem CID125429218
Molecular FormulaC29H24ClNO9
Molecular Weight565.96 g/mol
Exact Mass565.11
IUPAC Name(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
SMILESCOc1ccc2occ([C@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)c2c1
InChIInChI=1S/C29H24ClNO9/c1-12-7-17-22(27(34)29(12)28(35)23-19(37-3)10-20(38-4)24(30)26(23)40-29)14(9-21(32)31-17)16-11-39-18-6-5-13(36-2)8-15(18)25(16)33/h5-6,8,10-12,14H,7,9H2,1-4H3,(H,31,32)/t12-,14-,29+/m1/s1
InChIKeyOSMCLKCOCKNQFA-ZLLLFYEHSA-N
XLogP3.95
TPSA130.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The IUPAC name of (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125429218) is (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.
What is the SMILES notation for (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The canonical SMILES for (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1ccc2occ([C@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)c2c1.
What is the InChIKey of (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The InChIKey is OSMCLKCOCKNQFA-ZLLLFYEHSA-N. The full InChI is InChI=1S/C29H24ClNO9/c1-12-7-17-22(27(34)29(12)28(35)23-19(37-3)10-20(38-4)24(30)26(23)40-29)14(9-21(32)31-17)16-11-39-18-6-5-13(36-2)8-15(18)25(16)33/h5-6,8,10-12,14H,7,9H2,1-4H3,(H,31,32)/t12-,14-,29+/m1/s1.
What are the key properties of (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 565.96 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125429218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).