7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate

C26H37NO8Si — CID 5461384

IUPAC7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC3N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H37NO8Si/c1-25(2,3)36(5,6)35-19-13-20-26(17(22(19)29)12-21(28)34-26)14-18(23(30)32-4)27(20)24(31)33-15-16-10-8-7-9-11-16/h7-11,17-20,22,29H,12-15H2,1-6H3/t17-,18+,19-,20?,22+,26-/m1/s1
InChIKeyMVCIFOHGFJWMRS-QYLLLMKASA-N
MW519.67 g/mol
LogP3.40
Rot. Bonds5

About 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate

7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (PubChem CID 5461384) has the molecular formula C26H37NO8Si and a molecular weight of 519.67 g/mol. Its IUPAC name is 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
PubChem CID5461384
Molecular FormulaC26H37NO8Si
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC3N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H37NO8Si/c1-25(2,3)36(5,6)35-19-13-20-26(17(22(19)29)12-21(28)34-26)14-18(23(30)32-4)27(20)24(31)33-15-16-10-8-7-9-11-16/h7-11,17-20,22,29H,12-15H2,1-6H3/t17-,18+,19-,20?,22+,26-/m1/s1
InChIKeyMVCIFOHGFJWMRS-QYLLLMKASA-N
XLogP3.40
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (CID 5461384) is 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate is COC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC3N1C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The InChIKey is MVCIFOHGFJWMRS-QYLLLMKASA-N. The full InChI is InChI=1S/C26H37NO8Si/c1-25(2,3)36(5,6)35-19-13-20-26(17(22(19)29)12-21(28)34-26)14-18(23(30)32-4)27(20)24(31)33-15-16-10-8-7-9-11-16/h7-11,17-20,22,29H,12-15H2,1-6H3/t17-,18+,19-,20?,22+,26-/m1/s1.
What are the key properties of 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate has a molecular weight of 519.67 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 8-O-methyl (3aR,4S,5R,8S,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate is sourced from PubChem (CID 5461384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).