benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

C34H53NO5Si — CID 11734586

IUPACbenzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
SMILESC=C[C@@H]1[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C34H53NO5Si/c1-9-27-28(17-13-14-20-39-41(22(2)3,23(4)5)24(6)7)31-29(30-25(8)33(36)40-32(27)30)18-19-35(31)34(37)38-21-26-15-11-10-12-16-26/h9-12,15-16,22-25,27-32H,1,13-14,17-21H2,2-8H3/t25-,27+,28+,29+,30+,31+,32-/m0/s1
InChIKeyWKROANFJRVAGET-PMYQHRKISA-N
MW583.89 g/mol
LogP7.99
Rot. Bonds12

About benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (PubChem CID 11734586) has the molecular formula C34H53NO5Si and a molecular weight of 583.89 g/mol. Its IUPAC name is benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
PubChem CID11734586
Molecular FormulaC34H53NO5Si
Molecular Weight583.89 g/mol
Exact Mass583.37
IUPAC Namebenzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
SMILESC=C[C@@H]1[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C34H53NO5Si/c1-9-27-28(17-13-14-20-39-41(22(2)3,23(4)5)24(6)7)31-29(30-25(8)33(36)40-32(27)30)18-19-35(31)34(37)38-21-26-15-11-10-12-16-26/h9-12,15-16,22-25,27-32H,1,13-14,17-21H2,2-8H3/t25-,27+,28+,29+,30+,31+,32-/m0/s1
InChIKeyWKROANFJRVAGET-PMYQHRKISA-N
XLogP7.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.89
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyheptyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 134852791
benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 10940892
1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
CID 5461393
6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
CID 5461398
6-O-benzyl 7-O-methyl (3aR,4S,5aR,7S,8aR,8bR)-4-methyl-2-oxo-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
CID 10528556
7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
CID 10648233
methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 11071334
tert-butyl (10R)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-10-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 102112393
benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate
CID 102174899
13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate
CID 102380187
tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 122387389

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The IUPAC name of benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (CID 11734586) is benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.
What is the SMILES notation for benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The canonical SMILES for benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is C=C[C@@H]1[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@@H]2[C@H]1OC(=O)[C@H]2C.
What is the InChIKey of benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The InChIKey is WKROANFJRVAGET-PMYQHRKISA-N. The full InChI is InChI=1S/C34H53NO5Si/c1-9-27-28(17-13-14-20-39-41(22(2)3,23(4)5)24(6)7)31-29(30-25(8)33(36)40-32(27)30)18-19-35(31)34(37)38-21-26-15-11-10-12-16-26/h9-12,15-16,22-25,27-32H,1,13-14,17-21H2,2-8H3/t25-,27+,28+,29+,30+,31+,32-/m0/s1.
What are the key properties of benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate has a molecular weight of 583.89 g/mol, XLogP of 7.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 11734586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).