ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate

C22H40O4Si — CID 146163425

IUPACethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)CC1(O)CC[C@@H](C)[C@@H]2CCC(CO[Si](C)(C)C(C)(C)C)=CC21
InChIInChI=1S/C22H40O4Si/c1-8-25-20(23)14-22(24)12-11-16(2)18-10-9-17(13-19(18)22)15-26-27(6,7)21(3,4)5/h13,16,18-19,24H,8-12,14-15H2,1-7H3/t16-,18+,19?,22?/m1/s1
InChIKeyKTKYJTCZLURNGV-YIJWPKFJSA-N
MW396.64 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate

ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate (PubChem CID 146163425) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate
PubChem CID146163425
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Nameethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)CC1(O)CC[C@@H](C)[C@@H]2CCC(CO[Si](C)(C)C(C)(C)C)=CC21
InChIInChI=1S/C22H40O4Si/c1-8-25-20(23)14-22(24)12-11-16(2)18-10-9-17(13-19(18)22)15-26-27(6,7)21(3,4)5/h13,16,18-19,24H,8-12,14-15H2,1-7H3/t16-,18+,19?,22?/m1/s1
InChIKeyKTKYJTCZLURNGV-YIJWPKFJSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate (CID 146163425) is ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate is CCOC(=O)CC1(O)CC[C@@H](C)[C@@H]2CCC(CO[Si](C)(C)C(C)(C)C)=CC21.
What is the InChIKey of ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate?
The InChIKey is KTKYJTCZLURNGV-YIJWPKFJSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-8-25-20(23)14-22(24)12-11-16(2)18-10-9-17(13-19(18)22)15-26-27(6,7)21(3,4)5/h13,16,18-19,24H,8-12,14-15H2,1-7H3/t16-,18+,19?,22?/m1/s1.
What are the key properties of ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate?
ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate has a molecular weight of 396.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,4aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-methyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-yl]acetate is sourced from PubChem (CID 146163425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).