[(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate

C36H53NO6Si — CID 10886680

IUPAC[(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]2([C@@H](C=O)OC(C)=O)[C@@H](/C=C/C[C@H](C)C[C@H](C)C=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H53NO6Si/c1-23(19-24(2)21-38)15-14-18-29-33(43-44(9,10)35(6,7)8)26(4)25(3)32-30(20-28-16-12-11-13-17-28)37-34(41)36(29,32)31(22-39)42-27(5)40/h11-14,16-18,21-25,29-33H,4,15,19-20H2,1-3,5-10H3,(H,37,41)/b18-14+/t23-,24-,25+,29-,30-,31+,32-,33+,36+/m0/s1
InChIKeyHSGZAVNJWGYLLW-WGUVWHCVSA-N
MW623.91 g/mol
LogP6.48
Rot. Bonds13

About [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate

[(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate (PubChem CID 10886680) has the molecular formula C36H53NO6Si and a molecular weight of 623.91 g/mol. Its IUPAC name is [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate
PubChem CID10886680
Molecular FormulaC36H53NO6Si
Molecular Weight623.91 g/mol
Exact Mass623.36
IUPAC Name[(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]2([C@@H](C=O)OC(C)=O)[C@@H](/C=C/C[C@H](C)C[C@H](C)C=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H53NO6Si/c1-23(19-24(2)21-38)15-14-18-29-33(43-44(9,10)35(6,7)8)26(4)25(3)32-30(20-28-16-12-11-13-17-28)37-34(41)36(29,32)31(22-39)42-27(5)40/h11-14,16-18,21-25,29-33H,4,15,19-20H2,1-3,5-10H3,(H,37,41)/b18-14+/t23-,24-,25+,29-,30-,31+,32-,33+,36+/m0/s1
InChIKeyHSGZAVNJWGYLLW-WGUVWHCVSA-N
XLogP6.48
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.91
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate?
The IUPAC name of [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate (CID 10886680) is [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate?
The canonical SMILES for [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate is C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]2([C@@H](C=O)OC(C)=O)[C@@H](/C=C/C[C@H](C)C[C@H](C)C=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate?
The InChIKey is HSGZAVNJWGYLLW-WGUVWHCVSA-N. The full InChI is InChI=1S/C36H53NO6Si/c1-23(19-24(2)21-38)15-14-18-29-33(43-44(9,10)35(6,7)8)26(4)25(3)32-30(20-28-16-12-11-13-17-28)37-34(41)36(29,32)31(22-39)42-27(5)40/h11-14,16-18,21-25,29-33H,4,15,19-20H2,1-3,5-10H3,(H,37,41)/b18-14+/t23-,24-,25+,29-,30-,31+,32-,33+,36+/m0/s1.
What are the key properties of [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate?
[(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate has a molecular weight of 623.91 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 10886680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).