(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

C33H36N2O6 — CID 58185808

IUPAC(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESC=C=CCN1C(=O)[C@@H]2C(/C=C\C3OC(C=C)[C@H]4C(=O)N(CCCCC)C(=O)[C@@H]34)OC(/C=C\c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C33H36N2O6/c1-4-7-12-20-35-30(36)26-22(6-3)40-24(27(26)31(35)37)17-18-25-29-28(32(38)34(33(29)39)19-8-5-2)23(41-25)16-15-21-13-10-9-11-14-21/h6,8-11,13-18,22-29H,2-4,7,12,19-20H2,1H3/b16-15-,18-17-/t22?,23?,24?,25?,26-,27+,28+,29-/m1/s1
InChIKeyBDIJOTRTLZJPJH-QAUBUGRVSA-N
MW556.66 g/mol
LogP3.71
Rot. Bonds11

About (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (PubChem CID 58185808) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
PubChem CID58185808
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESC=C=CCN1C(=O)[C@@H]2C(/C=C\C3OC(C=C)[C@H]4C(=O)N(CCCCC)C(=O)[C@@H]34)OC(/C=C\c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C33H36N2O6/c1-4-7-12-20-35-30(36)26-22(6-3)40-24(27(26)31(35)37)17-18-25-29-28(32(38)34(33(29)39)19-8-5-2)23(41-25)16-15-21-13-10-9-11-14-21/h6,8-11,13-18,22-29H,2-4,7,12,19-20H2,1H3/b16-15-,18-17-/t22?,23?,24?,25?,26-,27+,28+,29-/m1/s1
InChIKeyBDIJOTRTLZJPJH-QAUBUGRVSA-N
XLogP3.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (CID 58185808) is (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is C=C=CCN1C(=O)[C@@H]2C(/C=C\C3OC(C=C)[C@H]4C(=O)N(CCCCC)C(=O)[C@@H]34)OC(/C=C\c3ccccc3)[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The InChIKey is BDIJOTRTLZJPJH-QAUBUGRVSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-4-7-12-20-35-30(36)26-22(6-3)40-24(27(26)31(35)37)17-18-25-29-28(32(38)34(33(29)39)19-8-5-2)23(41-25)16-15-21-13-10-9-11-14-21/h6,8-11,13-18,22-29H,2-4,7,12,19-20H2,1H3/b16-15-,18-17-/t22?,23?,24?,25?,26-,27+,28+,29-/m1/s1.
What are the key properties of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione has a molecular weight of 556.66 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58185808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).