(3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione

C14H17NO3 — CID 73330293

IUPAC(3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione
SMILESCC1CC2=C(CCC1=O)C[C@H]1C(=O)NC(=O)[C@H]1C2
InChIInChI=1S/C14H17NO3/c1-7-4-9-6-11-10(13(17)15-14(11)18)5-8(9)2-3-12(7)16/h7,10-11H,2-6H2,1H3,(H,15,17,18)/t7?,10-,11+/m1/s1
InChIKeySMOSTBWXVSJRAA-RFSDDRETSA-N
MW247.29 g/mol
LogP1.35
Rot. Bonds

About (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione

(3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione (PubChem CID 73330293) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione.

Molecular Properties

Compound Name(3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione
PubChem CID73330293
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione
SMILESCC1CC2=C(CCC1=O)C[C@H]1C(=O)NC(=O)[C@H]1C2
InChIInChI=1S/C14H17NO3/c1-7-4-9-6-11-10(13(17)15-14(11)18)5-8(9)2-3-12(7)16/h7,10-11H,2-6H2,1H3,(H,15,17,18)/t7?,10-,11+/m1/s1
InChIKeySMOSTBWXVSJRAA-RFSDDRETSA-N
XLogP1.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione?
The IUPAC name of (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione (CID 73330293) is (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione.
What is the SMILES notation for (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione?
The canonical SMILES for (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione is CC1CC2=C(CCC1=O)C[C@H]1C(=O)NC(=O)[C@H]1C2.
What is the InChIKey of (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione?
The InChIKey is SMOSTBWXVSJRAA-RFSDDRETSA-N. The full InChI is InChI=1S/C14H17NO3/c1-7-4-9-6-11-10(13(17)15-14(11)18)5-8(9)2-3-12(7)16/h7,10-11H,2-6H2,1H3,(H,15,17,18)/t7?,10-,11+/m1/s1.
What are the key properties of (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione?
(3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione has a molecular weight of 247.29 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aR)-6-methyl-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7-trione is sourced from PubChem (CID 73330293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).