methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate

C22H40O4Si — CID 10872977

IUPACmethyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
SMILESCOC(=O)CCC[C@]12CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]2C(C)=O
InChIInChI=1S/C22H40O4Si/c1-16(23)17-12-13-18-19(26-27(6,7)21(2,3)4)10-8-14-22(17,18)15-9-11-20(24)25-5/h17-19H,8-15H2,1-7H3/t17-,18+,19+,22+/m1/s1
InChIKeyCDAHEOVIWICBRD-GHDARCQNSA-N
MW396.64 g/mol
LogP5.51
Rot. Bonds7

About methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate

methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate (PubChem CID 10872977) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
PubChem CID10872977
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Namemethyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
SMILESCOC(=O)CCC[C@]12CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]2C(C)=O
InChIInChI=1S/C22H40O4Si/c1-16(23)17-12-13-18-19(26-27(6,7)21(2,3)4)10-8-14-22(17,18)15-9-11-20(24)25-5/h17-19H,8-15H2,1-7H3/t17-,18+,19+,22+/m1/s1
InChIKeyCDAHEOVIWICBRD-GHDARCQNSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
The IUPAC name of methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate (CID 10872977) is methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate.
What is the SMILES notation for methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
The canonical SMILES for methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate is COC(=O)CCC[C@]12CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]2C(C)=O.
What is the InChIKey of methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
The InChIKey is CDAHEOVIWICBRD-GHDARCQNSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-16(23)17-12-13-18-19(26-27(6,7)21(2,3)4)10-8-14-22(17,18)15-9-11-20(24)25-5/h17-19H,8-15H2,1-7H3/t17-,18+,19+,22+/m1/s1.
What are the key properties of methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate has a molecular weight of 396.64 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate is sourced from PubChem (CID 10872977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).