2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate

C30H44O5Si — CID 71769205

IUPAC2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate
SMILESC/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H]2[C@@H](CCOC(=O)c3ccccc3)C(=O)CC[C@]12C
InChIInChI=1S/C30H44O5Si/c1-21(12-11-18-35-36(6,7)29(2,3)4)24-20-26(32)27-23(25(31)15-17-30(24,27)5)16-19-34-28(33)22-13-9-8-10-14-22/h8-10,12-14,23-24,27H,11,15-20H2,1-7H3/b21-12+/t23-,24+,27-,30+/m0/s1
InChIKeyVYPBJAUDFDKZGV-ZEQYCJBVSA-N
MW512.76 g/mol
LogP6.78
Rot. Bonds9

About 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate

2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate (PubChem CID 71769205) has the molecular formula C30H44O5Si and a molecular weight of 512.76 g/mol. Its IUPAC name is 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate
PubChem CID71769205
Molecular FormulaC30H44O5Si
Molecular Weight512.76 g/mol
Exact Mass512.30
IUPAC Name2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate
SMILESC/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H]2[C@@H](CCOC(=O)c3ccccc3)C(=O)CC[C@]12C
InChIInChI=1S/C30H44O5Si/c1-21(12-11-18-35-36(6,7)29(2,3)4)24-20-26(32)27-23(25(31)15-17-30(24,27)5)16-19-34-28(33)22-13-9-8-10-14-22/h8-10,12-14,23-24,27H,11,15-20H2,1-7H3/b21-12+/t23-,24+,27-,30+/m0/s1
InChIKeyVYPBJAUDFDKZGV-ZEQYCJBVSA-N
XLogP6.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 56.78
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 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
CID 122384126
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
CID 11438668
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[(4R,5R)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyl-2-oxo-2-(2-trimethylsilylethoxy)-1,3,2λ5-dioxaphospholan-4-yl]methyl benzoate
CID 101256024
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]ethyl benzoate
CID 140875214
trans-(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylcyclohexan-1-one
CID 101232144
[(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate
CID 59466703
N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-2,3-dihydropyridin-1-yl]benzamide
CID 102252798
[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
CID 163284383
[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
CID 135032657
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
CID 102274261

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate?
The IUPAC name of 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate (CID 71769205) is 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate.
What is the SMILES notation for 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate?
The canonical SMILES for 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate is C/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H]2[C@@H](CCOC(=O)c3ccccc3)C(=O)CC[C@]12C.
What is the InChIKey of 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate?
The InChIKey is VYPBJAUDFDKZGV-ZEQYCJBVSA-N. The full InChI is InChI=1S/C30H44O5Si/c1-21(12-11-18-35-36(6,7)29(2,3)4)24-20-26(32)27-23(25(31)15-17-30(24,27)5)16-19-34-28(33)22-13-9-8-10-14-22/h8-10,12-14,23-24,27H,11,15-20H2,1-7H3/b21-12+/t23-,24+,27-,30+/m0/s1.
What are the key properties of 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate?
2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate has a molecular weight of 512.76 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate is sourced from PubChem (CID 71769205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).