methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

C41H51NO9Si — CID 23834174

IUPACmethyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C41H51NO9Si/c1-6-13-27(22-29-19-20-30(24-43)51-29)18-21-35(45)36-28(23-33-37(34(36)25-44)39(47)42(38(33)46)40(48)49-5)26-50-52(41(2,3)4,31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,19-20,22,33-35,37,43-45H,6,13,18,21,23-26H2,1-5H3/b27-22+/t33-,34+,35-,37-/m1/s1
InChIKeyWACBQNIOGFQAQL-RKXOBONWSA-N
MW729.94 g/mol
LogP5.35
Rot. Bonds14

About methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 23834174) has the molecular formula C41H51NO9Si and a molecular weight of 729.94 g/mol. Its IUPAC name is methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID23834174
Molecular FormulaC41H51NO9Si
Molecular Weight729.94 g/mol
Exact Mass729.33
IUPAC Namemethyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C41H51NO9Si/c1-6-13-27(22-29-19-20-30(24-43)51-29)18-21-35(45)36-28(23-33-37(34(36)25-44)39(47)42(38(33)46)40(48)49-5)26-50-52(41(2,3)4,31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,19-20,22,33-35,37,43-45H,6,13,18,21,23-26H2,1-5H3/b27-22+/t33-,34+,35-,37-/m1/s1
InChIKeyWACBQNIOGFQAQL-RKXOBONWSA-N
XLogP5.35
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.94
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (CID 23834174) is methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is CCC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C(=O)OC)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is WACBQNIOGFQAQL-RKXOBONWSA-N. The full InChI is InChI=1S/C41H51NO9Si/c1-6-13-27(22-29-19-20-30(24-43)51-29)18-21-35(45)36-28(23-33-37(34(36)25-44)39(47)42(38(33)46)40(48)49-5)26-50-52(41(2,3)4,31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,19-20,22,33-35,37,43-45H,6,13,18,21,23-26H2,1-5H3/b27-22+/t33-,34+,35-,37-/m1/s1.
What are the key properties of methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 729.94 g/mol, XLogP of 5.35, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 23834174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).