(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione

C18H21NO2 — CID 54295963

IUPAC(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
SMILESC[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC[C@@H]12
InChIInChI=1S/C18H21NO2/c1-17-7-5-12(20)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-19-16(18)21/h3-5,7,9,13-15H,6,8,10H2,1-2H3,(H,19,21)/t13-,14+,15+,17+,18+/m1/s1
InChIKeySAUXCFULXHLLJG-RCMKLKEOSA-N
MW283.37 g/mol
LogP2.41
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione

(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione (PubChem CID 54295963) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
PubChem CID54295963
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
SMILESC[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC[C@@H]12
InChIInChI=1S/C18H21NO2/c1-17-7-5-12(20)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-19-16(18)21/h3-5,7,9,13-15H,6,8,10H2,1-2H3,(H,19,21)/t13-,14+,15+,17+,18+/m1/s1
InChIKeySAUXCFULXHLLJG-RCMKLKEOSA-N
XLogP2.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione (CID 54295963) is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione is C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
The InChIKey is SAUXCFULXHLLJG-RCMKLKEOSA-N. The full InChI is InChI=1S/C18H21NO2/c1-17-7-5-12(20)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-19-16(18)21/h3-5,7,9,13-15H,6,8,10H2,1-2H3,(H,19,21)/t13-,14+,15+,17+,18+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione has a molecular weight of 283.37 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,9b,10,11-hexahydro-2H-naphtho[2,1-e]isoindole-1,7-dione is sourced from PubChem (CID 54295963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).