(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

C44H48BrNO6Si — CID 23862636

IUPAC(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
SMILESCN1C(=O)[C@@H]2[C@@H](CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C([C@H](O)CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)[C@@H]2CO)C1=O
InChIInChI=1S/C44H48BrNO6Si/c1-44(2,3)53(34-16-10-6-11-17-34,35-18-12-7-13-19-35)52-28-32-26-36-41(43(51)46(4)42(36)50)37(27-47)40(32)39(49)22-20-30(29-14-8-5-9-15-29)24-31-25-33(45)21-23-38(31)48/h5-19,21,23-25,36-37,39,41,47-49H,20,22,26-28H2,1-4H3/b30-24-/t36-,37+,39-,41-/m1/s1
InChIKeyYPUYRXLQEVLVAY-ORRVXCEZSA-N
MW794.86 g/mol
LogP6.95
Rot. Bonds12

About (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

(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 (PubChem CID 23862636) has the molecular formula C44H48BrNO6Si and a molecular weight of 794.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23862636
Molecular FormulaC44H48BrNO6Si
Molecular Weight794.86 g/mol
Exact Mass793.24
IUPAC Name(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
SMILESCN1C(=O)[C@@H]2[C@@H](CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C([C@H](O)CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)[C@@H]2CO)C1=O
InChIInChI=1S/C44H48BrNO6Si/c1-44(2,3)53(34-16-10-6-11-17-34,35-18-12-7-13-19-35)52-28-32-26-36-41(43(51)46(4)42(36)50)37(27-47)40(32)39(49)22-20-30(29-14-8-5-9-15-29)24-31-25-33(45)21-23-38(31)48/h5-19,21,23-25,36-37,39,41,47-49H,20,22,26-28H2,1-4H3/b30-24-/t36-,37+,39-,41-/m1/s1
InChIKeyYPUYRXLQEVLVAY-ORRVXCEZSA-N
XLogP6.95
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.86
LogP ≤ 56.95
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-2-methyl-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]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23862636) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H]2[C@@H](CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C([C@H](O)CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)[C@@H]2CO)C1=O.
What is the InChIKey of (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?
The InChIKey is YPUYRXLQEVLVAY-ORRVXCEZSA-N. The full InChI is InChI=1S/C44H48BrNO6Si/c1-44(2,3)53(34-16-10-6-11-17-34,35-18-12-7-13-19-35)52-28-32-26-36-41(43(51)46(4)42(36)50)37(27-47)40(32)39(49)22-20-30(29-14-8-5-9-15-29)24-31-25-33(45)21-23-38(31)48/h5-19,21,23-25,36-37,39,41,47-49H,20,22,26-28H2,1-4H3/b30-24-/t36-,37+,39-,41-/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]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-2-methyl-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]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 794.86 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23862636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).