[3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid

C28H30BNO7 — CID 23974598

IUPAC[3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid
SMILESC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C28H30BNO7/c1-16(11-17-5-2-3-8-23(17)32)9-10-24-25-18(14-31)12-21-26(22(25)15-37-24)28(34)30(27(21)33)20-7-4-6-19(13-20)29(35)36/h2-8,11,13,21-22,24,26,31-32,35-36H,9-10,12,14-15H2,1H3/b16-11+/t21-,22+,24-,26-/m1/s1
InChIKeyKQVICCMTVPTMDN-FXDCVTGTSA-N
MW503.36 g/mol
LogP1.77
Rot. Bonds7

About [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid

[3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid (PubChem CID 23974598) has the molecular formula C28H30BNO7 and a molecular weight of 503.36 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid
PubChem CID23974598
Molecular FormulaC28H30BNO7
Molecular Weight503.36 g/mol
Exact Mass503.21
IUPAC Name[3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid
SMILESC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C28H30BNO7/c1-16(11-17-5-2-3-8-23(17)32)9-10-24-25-18(14-31)12-21-26(22(25)15-37-24)28(34)30(27(21)33)20-7-4-6-19(13-20)29(35)36/h2-8,11,13,21-22,24,26,31-32,35-36H,9-10,12,14-15H2,1H3/b16-11+/t21-,22+,24-,26-/m1/s1
InChIKeyKQVICCMTVPTMDN-FXDCVTGTSA-N
XLogP1.77
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23974794
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23805651
[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(hydroxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23862932
[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 135799144
[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
[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918582
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23974818
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23974192
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23776517
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23946159
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918570
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834411

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid?
The IUPAC name of [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid (CID 23974598) is [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid.
What is the SMILES notation for [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid?
The canonical SMILES for [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid is C/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12.
What is the InChIKey of [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid?
The InChIKey is KQVICCMTVPTMDN-FXDCVTGTSA-N. The full InChI is InChI=1S/C28H30BNO7/c1-16(11-17-5-2-3-8-23(17)32)9-10-24-25-18(14-31)12-21-26(22(25)15-37-24)28(34)30(27(21)33)20-7-4-6-19(13-20)29(35)36/h2-8,11,13,21-22,24,26,31-32,35-36H,9-10,12,14-15H2,1H3/b16-11+/t21-,22+,24-,26-/m1/s1.
What are the key properties of [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid?
[3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid has a molecular weight of 503.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-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]phenyl]boronic acid is sourced from PubChem (CID 23974598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).