(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

C23H33NO4 — CID 102358367

IUPAC(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
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H33NO4/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-27-24-22(25)20-18-11-12-19(28-18)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+
InChIKeyGWRUPVPQTMOEQA-CQMXRZMYSA-N
MW387.52 g/mol
LogP4.50
Rot. Bonds9

About (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

(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 (PubChem CID 102358367) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102358367
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(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
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H33NO4/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-27-24-22(25)20-18-11-12-19(28-18)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+
InChIKeyGWRUPVPQTMOEQA-CQMXRZMYSA-N
XLogP4.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-trienoxy]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(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
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 102358367) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/CC/C(C)=C/CON1C(=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-trienoxy]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GWRUPVPQTMOEQA-CQMXRZMYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-27-24-22(25)20-18-11-12-19(28-18)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-trienoxy]-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-trienoxy]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 387.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-trienoxy]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 102358367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).