1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate

C21H36O5Si — CID 10363375

IUPAC1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
SMILESCCOC(=O)C1CC=CC2C[C@H](C(=O)OC)C[C@H](O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C21H36O5Si/c1-8-25-20(23)16-11-9-10-14-12-15(19(22)24-5)13-17(18(14)16)26-27(6,7)21(2,3)4/h9-10,14-18H,8,11-13H2,1-7H3/t14?,15-,16?,17-,18?/m0/s1
InChIKeyNIDZTVGBHVANQU-ZZEXBNFBSA-N
MW396.60 g/mol
LogP4.33
Rot. Bonds5

About 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate

1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate (PubChem CID 10363375) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
PubChem CID10363375
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
SMILESCCOC(=O)C1CC=CC2C[C@H](C(=O)OC)C[C@H](O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C21H36O5Si/c1-8-25-20(23)16-11-9-10-14-12-15(19(22)24-5)13-17(18(14)16)26-27(6,7)21(2,3)4/h9-10,14-18H,8,11-13H2,1-7H3/t14?,15-,16?,17-,18?/m0/s1
InChIKeyNIDZTVGBHVANQU-ZZEXBNFBSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The IUPAC name of 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate (CID 10363375) is 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate is CCOC(=O)C1CC=CC2C[C@H](C(=O)OC)C[C@H](O[Si](C)(C)C(C)(C)C)C21.
What is the InChIKey of 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
The InChIKey is NIDZTVGBHVANQU-ZZEXBNFBSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-8-25-20(23)16-11-9-10-14-12-15(19(22)24-5)13-17(18(14)16)26-27(6,7)21(2,3)4/h9-10,14-18H,8,11-13H2,1-7H3/t14?,15-,16?,17-,18?/m0/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate?
1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate has a molecular weight of 396.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate is sourced from PubChem (CID 10363375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).