[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

C35H38BNO7 — CID 23974818

IUPAC[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
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C35H38BNO7/c1-3-7-21(16-22-13-14-30(38)27-11-5-4-10-26(22)27)12-15-31-32-23(19-43-2)17-28-33(29(32)20-44-31)35(40)37(34(28)39)25-9-6-8-24(18-25)36(41)42/h4-6,8-11,13-14,16,18,28-29,31,33,38,41-42H,3,7,12,15,17,19-20H2,1-2H3/b21-16+/t28-,29+,31-,33-/m1/s1
InChIKeyXFJLTKHZRLHUFB-FVHJGARSSA-N
MW595.50 g/mol
LogP4.36
Rot. Bonds10

About [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

[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 (PubChem CID 23974818) has the molecular formula C35H38BNO7 and a molecular weight of 595.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23974818
Molecular FormulaC35H38BNO7
Molecular Weight595.50 g/mol
Exact Mass595.27
IUPAC Name[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
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C35H38BNO7/c1-3-7-21(16-22-13-14-30(38)27-11-5-4-10-26(22)27)12-15-31-32-23(19-43-2)17-28-33(29(32)20-44-31)35(40)37(34(28)39)25-9-6-8-24(18-25)36(41)42/h4-6,8-11,13-14,16,18,28-29,31,33,38,41-42H,3,7,12,15,17,19-20H2,1-2H3/b21-16+/t28-,29+,31-,33-/m1/s1
InChIKeyXFJLTKHZRLHUFB-FVHJGARSSA-N
XLogP4.36
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
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-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23746999
[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-[(3E)-3-[(3-fluoro-4-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 23834543
[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-[(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)-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-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 135799102
[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-(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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(COC)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)-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?
The InChIKey is XFJLTKHZRLHUFB-FVHJGARSSA-N. The full InChI is InChI=1S/C35H38BNO7/c1-3-7-21(16-22-13-14-30(38)27-11-5-4-10-26(22)27)12-15-31-32-23(19-43-2)17-28-33(29(32)20-44-31)35(40)37(34(28)39)25-9-6-8-24(18-25)36(41)42/h4-6,8-11,13-14,16,18,28-29,31,33,38,41-42H,3,7,12,15,17,19-20H2,1-2H3/b21-16+/t28-,29+,31-,33-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 595.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23974818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).