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

C21H38O4Si — CID 10970994

IUPACmethyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1CCC[C@]2(CO[Si](C)(C)C(C)(C)C)CCC(=O)C[C@]12C
InChIInChI=1S/C21H38O4Si/c1-19(2,3)26(6,7)25-15-21-11-8-9-16(13-18(23)24-5)20(21,4)14-17(22)10-12-21/h16H,8-15H2,1-7H3/t16?,20-,21-/m1/s1
InChIKeyRLYJVOOXPJOYJK-FPDAJAHMSA-N
MW382.62 g/mol
LogP5.12
Rot. Bonds5

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

methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate (PubChem CID 10970994) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate
PubChem CID10970994
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1CCC[C@]2(CO[Si](C)(C)C(C)(C)C)CCC(=O)C[C@]12C
InChIInChI=1S/C21H38O4Si/c1-19(2,3)26(6,7)25-15-21-11-8-9-16(13-18(23)24-5)20(21,4)14-17(22)10-12-21/h16H,8-15H2,1-7H3/t16?,20-,21-/m1/s1
InChIKeyRLYJVOOXPJOYJK-FPDAJAHMSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate (CID 10970994) is methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate is COC(=O)CC1CCC[C@]2(CO[Si](C)(C)C(C)(C)C)CCC(=O)C[C@]12C.
What is the InChIKey of methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate?
The InChIKey is RLYJVOOXPJOYJK-FPDAJAHMSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-19(2,3)26(6,7)25-15-21-11-8-9-16(13-18(23)24-5)20(21,4)14-17(22)10-12-21/h16H,8-15H2,1-7H3/t16?,20-,21-/m1/s1.
What are the key properties of methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate?
methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate has a molecular weight of 382.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-methyl-7-oxo-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-yl]acetate is sourced from PubChem (CID 10970994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).