2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione

C22H25NO4 — CID 174151514

IUPAC2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione
SMILESCOC1=C2CC(N3C(=O)c4ccccc4C3=O)CCC2=C(OC)[C@@H](C)C1C
InChIInChI=1S/C22H25NO4/c1-12-13(2)20(27-4)18-11-14(9-10-15(18)19(12)26-3)23-21(24)16-7-5-6-8-17(16)22(23)25/h5-8,12-14H,9-11H2,1-4H3/t12-,13?,14?/m0/s1
InChIKeyUHZFVXXKZLIRRX-HSBZDZAISA-N
MW367.45 g/mol
LogP3.92
Rot. Bonds3

About 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione

2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione (PubChem CID 174151514) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione
PubChem CID174151514
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione
SMILESCOC1=C2CC(N3C(=O)c4ccccc4C3=O)CCC2=C(OC)[C@@H](C)C1C
InChIInChI=1S/C22H25NO4/c1-12-13(2)20(27-4)18-11-14(9-10-15(18)19(12)26-3)23-21(24)16-7-5-6-8-17(16)22(23)25/h5-8,12-14H,9-11H2,1-4H3/t12-,13?,14?/m0/s1
InChIKeyUHZFVXXKZLIRRX-HSBZDZAISA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione (CID 174151514) is 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione is COC1=C2CC(N3C(=O)c4ccccc4C3=O)CCC2=C(OC)[C@@H](C)C1C.
What is the InChIKey of 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione?
The InChIKey is UHZFVXXKZLIRRX-HSBZDZAISA-N. The full InChI is InChI=1S/C22H25NO4/c1-12-13(2)20(27-4)18-11-14(9-10-15(18)19(12)26-3)23-21(24)16-7-5-6-8-17(16)22(23)25/h5-8,12-14H,9-11H2,1-4H3/t12-,13?,14?/m0/s1.
What are the key properties of 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione?
2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione has a molecular weight of 367.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 174151514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).