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

C18H29NO3 — CID 11023214

IUPAC(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-12-19-17(20)15-13-10-11-14(22-13)16(15)18(19)21/h13-16H,2-12H2,1H3/t13-,14+,15+,16-
InChIKeyWYYPUHTVERZPGH-SYMSYNOKSA-N
MW307.43 g/mol
LogP3.29
Rot. Bonds9

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

(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11023214) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11023214
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-12-19-17(20)15-13-10-11-14(22-13)16(15)18(19)21/h13-16H,2-12H2,1H3/t13-,14+,15+,16-
InChIKeyWYYPUHTVERZPGH-SYMSYNOKSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.29
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-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 11023214) is (3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is WYYPUHTVERZPGH-SYMSYNOKSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-12-19-17(20)15-13-10-11-14(22-13)16(15)18(19)21/h13-16H,2-12H2,1H3/t13-,14+,15+,16-.
What are the key properties of (3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 307.43 g/mol, XLogP of 3.29, 9 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-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11023214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).