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

C30H33NO5 — CID 23747391

IUPAC(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccccc4O)c4ccccc4)OC[C@@H]32)C1=O
InChIInChI=1S/C30H33NO5/c1-2-14-31-29(34)23-16-22(17-32)27-24(28(23)30(31)35)18-36-26(27)13-12-20(19-8-4-3-5-9-19)15-21-10-6-7-11-25(21)33/h3-11,15,23-24,26,28,32-33H,2,12-14,16-18H2,1H3/b20-15-/t23-,24+,26-,28-/m1/s1
InChIKeyKOIFQTVTDZSETF-MOIPAVKKSA-N
MW487.60 g/mol
LogP4.43
Rot. Bonds8

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

(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23747391) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23747391
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccccc4O)c4ccccc4)OC[C@@H]32)C1=O
InChIInChI=1S/C30H33NO5/c1-2-14-31-29(34)23-16-22(17-32)27-24(28(23)30(31)35)18-36-26(27)13-12-20(19-8-4-3-5-9-19)15-21-10-6-7-11-25(21)33/h3-11,15,23-24,26,28,32-33H,2,12-14,16-18H2,1H3/b20-15-/t23-,24+,26-,28-/m1/s1
InChIKeyKOIFQTVTDZSETF-MOIPAVKKSA-N
XLogP4.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805652
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946490
(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135799146
6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23890577
6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23974596
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747386
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747379
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862723
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-methyl-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23862238
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805761
(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834591
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747459

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23747391) is (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-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)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-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(CO)=C3[C@@H](CC/C(=C/c4ccccc4O)c4ccccc4)OC[C@@H]32)C1=O.
What is the InChIKey of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is KOIFQTVTDZSETF-MOIPAVKKSA-N. The full InChI is InChI=1S/C30H33NO5/c1-2-14-31-29(34)23-16-22(17-32)27-24(28(23)30(31)35)18-36-26(27)13-12-20(19-8-4-3-5-9-19)15-21-10-6-7-11-25(21)33/h3-11,15,23-24,26,28,32-33H,2,12-14,16-18H2,1H3/b20-15-/t23-,24+,26-,28-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 487.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23747391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).