6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

C38H41NO7 — CID 23862983

IUPAC6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C38H41NO7/c1-45-22-27-21-30-36(38(44)39(37(30)43)19-9-3-6-14-34(41)42)31-23-46-33(35(27)31)18-16-25(24-10-4-2-5-11-24)20-26-15-17-32(40)29-13-8-7-12-28(26)29/h2,4-5,7-8,10-13,15,17,20,30-31,33,36,40H,3,6,9,14,16,18-19,21-23H2,1H3,(H,41,42)/b25-20-/t30-,31+,33-,36-/m1/s1
InChIKeyQJTYPEOFJSVGSZ-WYDLZINASA-N
MW623.75 g/mol
LogP6.47
Rot. Bonds13

About 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 23862983) has the molecular formula C38H41NO7 and a molecular weight of 623.75 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
PubChem CID23862983
Molecular FormulaC38H41NO7
Molecular Weight623.75 g/mol
Exact Mass623.29
IUPAC Name6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C38H41NO7/c1-45-22-27-21-30-36(38(44)39(37(30)43)19-9-3-6-14-34(41)42)31-23-46-33(35(27)31)18-16-25(24-10-4-2-5-11-24)20-26-15-17-32(40)29-13-8-7-12-28(26)29/h2,4-5,7-8,10-13,15,17,20,30-31,33,36,40H,3,6,9,14,16,18-19,21-23H2,1H3,(H,41,42)/b25-20-/t30-,31+,33-,36-/m1/s1
InChIKeyQJTYPEOFJSVGSZ-WYDLZINASA-N
XLogP6.47
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 56.47
H-Bond Donors ≤ 52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
The IUPAC name of 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 23862983) is 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.
What is the SMILES notation for 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
The canonical SMILES for 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is COCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.
What is the InChIKey of 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
The InChIKey is QJTYPEOFJSVGSZ-WYDLZINASA-N. The full InChI is InChI=1S/C38H41NO7/c1-45-22-27-21-30-36(38(44)39(37(30)43)19-9-3-6-14-34(41)42)31-23-46-33(35(27)31)18-16-25(24-10-4-2-5-11-24)20-26-15-17-32(40)29-13-8-7-12-28(26)29/h2,4-5,7-8,10-13,15,17,20,30-31,33,36,40H,3,6,9,14,16,18-19,21-23H2,1H3,(H,41,42)/b25-20-/t30-,31+,33-,36-/m1/s1.
What are the key properties of 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 623.75 g/mol, XLogP of 6.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 23862983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).