(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C45H56ClNO6Si — CID 23805426

IUPAC(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C45H56ClNO6Si/c1-5-30(25-31-22-23-34(49)27-39(31)46)21-24-40(50)41-32(26-37-42(38(41)28-48)44(52)47(43(37)51)33-15-9-6-10-16-33)29-53-54(45(2,3)4,35-17-11-7-12-18-35)36-19-13-8-14-20-36/h7-8,11-14,17-20,22-23,25,27,33,37-38,40,42,48-50H,5-6,9-10,15-16,21,24,26,28-29H2,1-4H3/b30-25+/t37-,38+,40-,42-/m1/s1
InChIKeyYACNKYMEFMDZDJ-NGYCOEHWSA-N
MW770.48 g/mol
LogP7.80
Rot. Bonds13

About (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23805426) has the molecular formula C45H56ClNO6Si and a molecular weight of 770.48 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23805426
Molecular FormulaC45H56ClNO6Si
Molecular Weight770.48 g/mol
Exact Mass769.36
IUPAC Name(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C45H56ClNO6Si/c1-5-30(25-31-22-23-34(49)27-39(31)46)21-24-40(50)41-32(26-37-42(38(41)28-48)44(52)47(43(37)51)33-15-9-6-10-16-33)29-53-54(45(2,3)4,35-17-11-7-12-18-35)36-19-13-8-14-20-36/h7-8,11-14,17-20,22-23,25,27,33,37-38,40,42,48-50H,5-6,9-10,15-16,21,24,26,28-29H2,1-4H3/b30-25+/t37-,38+,40-,42-/m1/s1
InChIKeyYACNKYMEFMDZDJ-NGYCOEHWSA-N
XLogP7.80
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.48
LogP ≤ 57.80
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'}

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Related Compounds

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918408
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974291
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805347
(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747277
(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
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974284
(3aS,4R,7aR)-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946403
(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833935
(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-6-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918396
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747095
methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23805353
(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974250

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23805426) is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YACNKYMEFMDZDJ-NGYCOEHWSA-N. The full InChI is InChI=1S/C45H56ClNO6Si/c1-5-30(25-31-22-23-34(49)27-39(31)46)21-24-40(50)41-32(26-37-42(38(41)28-48)44(52)47(43(37)51)33-15-9-6-10-16-33)29-53-54(45(2,3)4,35-17-11-7-12-18-35)36-19-13-8-14-20-36/h7-8,11-14,17-20,22-23,25,27,33,37-38,40,42,48-50H,5-6,9-10,15-16,21,24,26,28-29H2,1-4H3/b30-25+/t37-,38+,40-,42-/m1/s1.
What are the key properties of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 770.48 g/mol, XLogP of 7.80, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23805426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).