(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C35H36BrNO5 — CID 23862631

IUPAC(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C1=C([C@H](O)CC/C(=C/c2cc(Br)ccc2O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H36BrNO5/c1-21(2)27-19-28-33(35(42)37(34(28)41)26-11-7-4-8-12-26)29(20-38)32(27)31(40)15-13-23(22-9-5-3-6-10-22)17-24-18-25(36)14-16-30(24)39/h3-12,14,16-18,21,28-29,31,33,38-40H,13,15,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1
InChIKeySVNWTQONLSFUNR-APRBTKNJSA-N
MW630.58 g/mol
LogP6.61
Rot. Bonds9

About (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23862631) has the molecular formula C35H36BrNO5 and a molecular weight of 630.58 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23862631
Molecular FormulaC35H36BrNO5
Molecular Weight630.58 g/mol
Exact Mass629.18
IUPAC Name(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C1=C([C@H](O)CC/C(=C/c2cc(Br)ccc2O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H36BrNO5/c1-21(2)27-19-28-33(35(42)37(34(28)41)26-11-7-4-8-12-26)29(20-38)32(27)31(40)15-13-23(22-9-5-3-6-10-22)17-24-18-25(36)14-16-30(24)39/h3-12,14,16-18,21,28-29,31,33,38-40H,13,15,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1
InChIKeySVNWTQONLSFUNR-APRBTKNJSA-N
XLogP6.61
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776433
[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23747218
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135779609
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805407
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918378
6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23974297
6-[(3aS,4R,7aR)-5-[(E,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23747208
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754841
(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862636
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974427
(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-2-cyclohexyl-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890383
[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23834261

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23862631) is (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)C1=C([C@H](O)CC/C(=C/c2cc(Br)ccc2O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SVNWTQONLSFUNR-APRBTKNJSA-N. The full InChI is InChI=1S/C35H36BrNO5/c1-21(2)27-19-28-33(35(42)37(34(28)41)26-11-7-4-8-12-26)29(20-38)32(27)31(40)15-13-23(22-9-5-3-6-10-22)17-24-18-25(36)14-16-30(24)39/h3-12,14,16-18,21,28-29,31,33,38-40H,13,15,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 630.58 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23862631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).