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

C20H33NO3 — CID 10914649

IUPAC(3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(24-15)18(17)20(21)23/h15-18H,2-14H2,1H3/t15-,16+,17+,18-
InChIKeyPNLHEUSLQSRYIO-FZDBZEDMSA-N
MW335.49 g/mol
LogP4.07
Rot. Bonds11

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

(3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 10914649) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID10914649
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(24-15)18(17)20(21)23/h15-18H,2-14H2,1H3/t15-,16+,17+,18-
InChIKeyPNLHEUSLQSRYIO-FZDBZEDMSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.07
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 (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 10914649) is (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCCCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PNLHEUSLQSRYIO-FZDBZEDMSA-N. The full InChI is InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(24-15)18(17)20(21)23/h15-18H,2-14H2,1H3/t15-,16+,17+,18-.
What are the key properties of (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 335.49 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 10914649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).