ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate

C28H51FO3Si — CID 174105617

IUPACethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCC[C@]2(C)[C@@H]([C@H](C)[C@H](F)CCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]12
InChIInChI=1S/C28H51FO3Si/c1-9-31-26(30)20-22-14-13-18-28(8)23(15-16-24(22)28)21(5)25(29)17-19-27(6,7)32-33(10-2,11-3)12-4/h20-21,23-25H,9-19H2,1-8H3/t21-,23+,24-,25+,28+/m0/s1
InChIKeyNCVTYNWMGBYAIN-DNSRHJJMSA-N
MW482.80 g/mol
LogP8.25
Rot. Bonds12

About ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate

ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate (PubChem CID 174105617) has the molecular formula C28H51FO3Si and a molecular weight of 482.80 g/mol. Its IUPAC name is ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
PubChem CID174105617
Molecular FormulaC28H51FO3Si
Molecular Weight482.80 g/mol
Exact Mass482.36
IUPAC Nameethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCC[C@]2(C)[C@@H]([C@H](C)[C@H](F)CCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]12
InChIInChI=1S/C28H51FO3Si/c1-9-31-26(30)20-22-14-13-18-28(8)23(15-16-24(22)28)21(5)25(29)17-19-27(6,7)32-33(10-2,11-3)12-4/h20-21,23-25H,9-19H2,1-8H3/t21-,23+,24-,25+,28+/m0/s1
InChIKeyNCVTYNWMGBYAIN-DNSRHJJMSA-N
XLogP8.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
The IUPAC name of ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate (CID 174105617) is ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate is CCOC(=O)C=C1CCC[C@]2(C)[C@@H]([C@H](C)[C@H](F)CCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]12.
What is the InChIKey of ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
The InChIKey is NCVTYNWMGBYAIN-DNSRHJJMSA-N. The full InChI is InChI=1S/C28H51FO3Si/c1-9-31-26(30)20-22-14-13-18-28(8)23(15-16-24(22)28)21(5)25(29)17-19-27(6,7)32-33(10-2,11-3)12-4/h20-21,23-25H,9-19H2,1-8H3/t21-,23+,24-,25+,28+/m0/s1.
What are the key properties of ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate has a molecular weight of 482.80 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate is sourced from PubChem (CID 174105617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).