(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C23H33NO3 — CID 121355154

IUPAC(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H33NO3/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-24-22(25)20-18-11-12-19(27-18)21(20)23(24)26/h7,9,13,18-21H,5-6,8,10-12,14H2,1-4H3/b16-9+,17-13+/t18-,19+,20-,21+
InChIKeyCUXTVBIMWNUIKK-CQMXRZMYSA-N
MW371.52 g/mol
LogP4.57
Rot. Bonds8

About (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 121355154) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID121355154
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H33NO3/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-24-22(25)20-18-11-12-19(27-18)21(20)23(24)26/h7,9,13,18-21H,5-6,8,10-12,14H2,1-4H3/b16-9+,17-13+/t18-,19+,20-,21+
InChIKeyCUXTVBIMWNUIKK-CQMXRZMYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

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CID 102358371
(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
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(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
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2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
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(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 121355154) is (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CUXTVBIMWNUIKK-CQMXRZMYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-24-22(25)20-18-11-12-19(27-18)21(20)23(24)26/h7,9,13,18-21H,5-6,8,10-12,14H2,1-4H3/b16-9+,17-13+/t18-,19+,20-,21+.
What are the key properties of (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 371.52 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 121355154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).