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

C23H42O3Si — CID 11101318

IUPACmethyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12CCCC(=O)OC
InChIInChI=1S/C23H42O3Si/c1-17(2)18-13-14-19-20(26-27(7,8)22(3,4)5)11-9-15-23(18,19)16-10-12-21(24)25-6/h18-20H,1,9-16H2,2-8H3/t18-,19+,20+,23+/m1/s1
InChIKeyOAVPNDJGOYAEKW-NVJIOZQYSA-N
MW394.67 g/mol
LogP6.49
Rot. Bonds7

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

methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate (PubChem CID 11101318) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
PubChem CID11101318
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Namemethyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12CCCC(=O)OC
InChIInChI=1S/C23H42O3Si/c1-17(2)18-13-14-19-20(26-27(7,8)22(3,4)5)11-9-15-23(18,19)16-10-12-21(24)25-6/h18-20H,1,9-16H2,2-8H3/t18-,19+,20+,23+/m1/s1
InChIKeyOAVPNDJGOYAEKW-NVJIOZQYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-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-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
The IUPAC name of methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate (CID 11101318) is methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate.
What is the SMILES notation for methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
The canonical SMILES for methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate is C=C(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12CCCC(=O)OC.
What is the InChIKey of methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
The InChIKey is OAVPNDJGOYAEKW-NVJIOZQYSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-17(2)18-13-14-19-20(26-27(7,8)22(3,4)5)11-9-15-23(18,19)16-10-12-21(24)25-6/h18-20H,1,9-16H2,2-8H3/t18-,19+,20+,23+/m1/s1.
What are the key properties of methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate?
methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate has a molecular weight of 394.67 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate is sourced from PubChem (CID 11101318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).