6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

C30H38BrNO6 — CID 23776709

IUPAC6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
SMILESC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
InChIInChI=1S/C30H38BrNO6/c1-17(2)21-15-22-28(30(37)32(29(22)36)12-6-4-5-7-26(34)35)23-16-38-25(27(21)23)11-8-18(3)13-19-14-20(31)9-10-24(19)33/h9-10,13-14,17,22-23,25,28,33H,4-8,11-12,15-16H2,1-3H3,(H,34,35)/b18-13+/t22-,23+,25-,28-/m1/s1
InChIKeyHWVMDOVLSRUADN-GALBQGEDSA-N
MW588.54 g/mol
LogP5.96
Rot. Bonds11

About 6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 23776709) has the molecular formula C30H38BrNO6 and a molecular weight of 588.54 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
PubChem CID23776709
Molecular FormulaC30H38BrNO6
Molecular Weight588.54 g/mol
Exact Mass587.19
IUPAC Name6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
SMILESC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
InChIInChI=1S/C30H38BrNO6/c1-17(2)21-15-22-28(30(37)32(29(22)36)12-6-4-5-7-26(34)35)23-16-38-25(27(21)23)11-8-18(3)13-19-14-20(31)9-10-24(19)33/h9-10,13-14,17,22-23,25,28,33H,4-8,11-12,15-16H2,1-3H3,(H,34,35)/b18-13+/t22-,23+,25-,28-/m1/s1
InChIKeyHWVMDOVLSRUADN-GALBQGEDSA-N
XLogP5.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-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-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-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-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 23776709) is 6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-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-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-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-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is C/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12.
What is the InChIKey of 6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
The InChIKey is HWVMDOVLSRUADN-GALBQGEDSA-N. The full InChI is InChI=1S/C30H38BrNO6/c1-17(2)21-15-22-28(30(37)32(29(22)36)12-6-4-5-7-26(34)35)23-16-38-25(27(21)23)11-8-18(3)13-19-14-20(31)9-10-24(19)33/h9-10,13-14,17,22-23,25,28,33H,4-8,11-12,15-16H2,1-3H3,(H,34,35)/b18-13+/t22-,23+,25-,28-/m1/s1.
What are the key properties of 6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 588.54 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 23776709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).