(3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C16H25NO3 — CID 10891227

IUPAC(3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-10-17-15(18)13-11-8-9-12(20-11)14(13)16(17)19/h11-14H,2-10H2,1H3/t11-,12+,13+,14-
InChIKeyWMINAGKVFDYDPJ-LVEBTZEWSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds7

About (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 10891227) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID10891227
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-10-17-15(18)13-11-8-9-12(20-11)14(13)16(17)19/h11-14H,2-10H2,1H3/t11-,12+,13+,14-
InChIKeyWMINAGKVFDYDPJ-LVEBTZEWSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 10891227) is (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is WMINAGKVFDYDPJ-LVEBTZEWSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-10-17-15(18)13-11-8-9-12(20-11)14(13)16(17)19/h11-14H,2-10H2,1H3/t11-,12+,13+,14-.
What are the key properties of (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 279.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 10891227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).