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

C30H34BNO6 — CID 23862740

IUPAC[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cccc(O)c3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H34BNO6/c1-3-6-20-15-24-28(30(35)32(29(24)34)22-9-5-8-21(16-22)31(36)37)25-17-38-26(27(20)25)12-11-18(2)13-19-7-4-10-23(33)14-19/h4-5,7-10,13-14,16,24-26,28,33,36-37H,3,6,11-12,15,17H2,1-2H3/b18-13+/t24-,25+,26-,28-/m1/s1
InChIKeyNSANGXQXOAMQLZ-ARZXZRJDSA-N
MW515.42 g/mol
LogP3.58
Rot. Bonds8

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

[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (PubChem CID 23862740) has the molecular formula C30H34BNO6 and a molecular weight of 515.42 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
PubChem CID23862740
Molecular FormulaC30H34BNO6
Molecular Weight515.42 g/mol
Exact Mass515.25
IUPAC Name[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cccc(O)c3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H34BNO6/c1-3-6-20-15-24-28(30(35)32(29(24)34)22-9-5-8-21(16-22)31(36)37)25-17-38-26(27(20)25)12-11-18(2)13-19-7-4-10-23(33)14-19/h4-5,7-10,13-14,16,24-26,28,33,36-37H,3,6,11-12,15,17H2,1-2H3/b18-13+/t24-,25+,26-,28-/m1/s1
InChIKeyNSANGXQXOAMQLZ-ARZXZRJDSA-N
XLogP3.58
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (CID 23862740) is [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is CCCC1=C2[C@@H](CC/C(C)=C/c3cccc(O)c3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.
What is the InChIKey of [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
The InChIKey is NSANGXQXOAMQLZ-ARZXZRJDSA-N. The full InChI is InChI=1S/C30H34BNO6/c1-3-6-20-15-24-28(30(35)32(29(24)34)22-9-5-8-21(16-22)31(36)37)25-17-38-26(27(20)25)12-11-18(2)13-19-7-4-10-23(33)14-19/h4-5,7-10,13-14,16,24-26,28,33,36-37H,3,6,11-12,15,17H2,1-2H3/b18-13+/t24-,25+,26-,28-/m1/s1.
What are the key properties of [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?
[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid has a molecular weight of 515.42 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is sourced from PubChem (CID 23862740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).