[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

C33H36BNO7 — CID 23890487

IUPAC[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
SMILESCCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c3ccccc23)[C@H](CO)[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H36BNO7/c1-3-20-16-26-31(33(40)35(32(26)39)23-8-6-7-22(17-23)34(41)42)27(18-36)30(20)29(38)13-11-19(2)15-21-12-14-28(37)25-10-5-4-9-24(21)25/h4-10,12,14-15,17,26-27,29,31,36-38,41-42H,3,11,13,16,18H2,1-2H3/b19-15+/t26-,27+,29-,31-/m1/s1
InChIKeyOUHYRHDGPQHDAM-KYODADNHSA-N
MW569.46 g/mol
LogP3.29
Rot. Bonds9

About [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 23890487) has the molecular formula C33H36BNO7 and a molecular weight of 569.46 g/mol. Its IUPAC name is [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
PubChem CID23890487
Molecular FormulaC33H36BNO7
Molecular Weight569.46 g/mol
Exact Mass569.26
IUPAC Name[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
SMILESCCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c3ccccc23)[C@H](CO)[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H36BNO7/c1-3-20-16-26-31(33(40)35(32(26)39)23-8-6-7-22(17-23)34(41)42)27(18-36)30(20)29(38)13-11-19(2)15-21-12-14-28(37)25-10-5-4-9-24(21)25/h4-10,12,14-15,17,26-27,29,31,36-38,41-42H,3,11,13,16,18H2,1-2H3/b19-15+/t26-,27+,29-,31-/m1/s1
InChIKeyOUHYRHDGPQHDAM-KYODADNHSA-N
XLogP3.29
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 53.29
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 23890487) is [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is CCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c3ccccc23)[C@H](CO)[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.
What is the InChIKey of [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
The InChIKey is OUHYRHDGPQHDAM-KYODADNHSA-N. The full InChI is InChI=1S/C33H36BNO7/c1-3-20-16-26-31(33(40)35(32(26)39)23-8-6-7-22(17-23)34(41)42)27(18-36)30(20)29(38)13-11-19(2)15-21-12-14-28(37)25-10-5-4-9-24(21)25/h4-10,12,14-15,17,26-27,29,31,36-38,41-42H,3,11,13,16,18H2,1-2H3/b19-15+/t26-,27+,29-,31-/m1/s1.
What are the key properties of [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 569.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23890487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).