2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione

C28H39NO3 — CID 163852511

IUPAC2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CN3C(=O)c4ccccc4C3=O)CCC[C@]12C
InChIInChI=1S/C28H39NO3/c1-19(9-7-16-27(2,3)32)23-13-14-24-20(10-8-17-28(23,24)4)15-18-29-25(30)21-11-5-6-12-22(21)26(29)31/h5-6,11-12,15,19,23-24,32H,7-10,13-14,16-18H2,1-4H3/b20-15+/t19-,23-,24+,28-/m1/s1
InChIKeyOVODZAXTZIYSLS-RRLPNCMISA-N
MW437.62 g/mol
LogP6.00
Rot. Bonds7

About 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione

2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione (PubChem CID 163852511) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
PubChem CID163852511
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CN3C(=O)c4ccccc4C3=O)CCC[C@]12C
InChIInChI=1S/C28H39NO3/c1-19(9-7-16-27(2,3)32)23-13-14-24-20(10-8-17-28(23,24)4)15-18-29-25(30)21-11-5-6-12-22(21)26(29)31/h5-6,11-12,15,19,23-24,32H,7-10,13-14,16-18H2,1-4H3/b20-15+/t19-,23-,24+,28-/m1/s1
InChIKeyOVODZAXTZIYSLS-RRLPNCMISA-N
XLogP6.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 56.00
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 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione (CID 163852511) is 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CN3C(=O)c4ccccc4C3=O)CCC[C@]12C.
What is the InChIKey of 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
The InChIKey is OVODZAXTZIYSLS-RRLPNCMISA-N. The full InChI is InChI=1S/C28H39NO3/c1-19(9-7-16-27(2,3)32)23-13-14-24-20(10-8-17-28(23,24)4)15-18-29-25(30)21-11-5-6-12-22(21)26(29)31/h5-6,11-12,15,19,23-24,32H,7-10,13-14,16-18H2,1-4H3/b20-15+/t19-,23-,24+,28-/m1/s1.
What are the key properties of 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione has a molecular weight of 437.62 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 163852511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).