(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C33H38INO5 — CID 23974785

IUPAC(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4cc(I)c(O)c(OC)c4)c4ccccc4)OC[C@@H]32)C1=O
InChIInChI=1S/C33H38INO5/c1-5-13-35-32(37)24-17-23(19(2)3)29-25(30(24)33(35)38)18-40-27(29)12-11-22(21-9-7-6-8-10-21)14-20-15-26(34)31(36)28(16-20)39-4/h6-10,14-16,19,24-25,27,30,36H,5,11-13,17-18H2,1-4H3/b22-14-/t24-,25+,27-,30-/m1/s1
InChIKeyDAFQKGYMMZJTMP-SPUHQGRNSA-N
MW655.57 g/mol
LogP6.71
Rot. Bonds9

About (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23974785) has the molecular formula C33H38INO5 and a molecular weight of 655.57 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23974785
Molecular FormulaC33H38INO5
Molecular Weight655.57 g/mol
Exact Mass655.18
IUPAC Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4cc(I)c(O)c(OC)c4)c4ccccc4)OC[C@@H]32)C1=O
InChIInChI=1S/C33H38INO5/c1-5-13-35-32(37)24-17-23(19(2)3)29-25(30(24)33(35)38)18-40-27(29)12-11-22(21-9-7-6-8-10-21)14-20-15-26(34)31(36)28(16-20)39-4/h6-10,14-16,19,24-25,27,30,36H,5,11-13,17-18H2,1-4H3/b22-14-/t24-,25+,27-,30-/m1/s1
InChIKeyDAFQKGYMMZJTMP-SPUHQGRNSA-N
XLogP6.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23974785) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4cc(I)c(O)c(OC)c4)c4ccccc4)OC[C@@H]32)C1=O.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is DAFQKGYMMZJTMP-SPUHQGRNSA-N. The full InChI is InChI=1S/C33H38INO5/c1-5-13-35-32(37)24-17-23(19(2)3)29-25(30(24)33(35)38)18-40-27(29)12-11-22(21-9-7-6-8-10-21)14-20-15-26(34)31(36)28(16-20)39-4/h6-10,14-16,19,24-25,27,30,36H,5,11-13,17-18H2,1-4H3/b22-14-/t24-,25+,27-,30-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 655.57 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23974785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).