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

C24H46O3Si — CID 67659101

IUPACpropan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
SMILESCC(C)OC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H46O3Si/c1-17(2)26-22(25)15-12-18(3)19-13-14-20-21(11-10-16-24(19,20)7)27-28(8,9)23(4,5)6/h17-21H,10-16H2,1-9H3/t18?,19-,20+,21+,24-/m1/s1
InChIKeyNLRFCFYSPUMIDZ-DWGSDCDESA-N
MW410.72 g/mol
LogP6.96
Rot. Bonds7

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

propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate (PubChem CID 67659101) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
PubChem CID67659101
Molecular FormulaC24H46O3Si
Molecular Weight410.72 g/mol
Exact Mass410.32
IUPAC Namepropan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
SMILESCC(C)OC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H46O3Si/c1-17(2)26-22(25)15-12-18(3)19-13-14-20-21(11-10-16-24(19,20)7)27-28(8,9)23(4,5)6/h17-21H,10-16H2,1-9H3/t18?,19-,20+,21+,24-/m1/s1
InChIKeyNLRFCFYSPUMIDZ-DWGSDCDESA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate?
The IUPAC name of propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate (CID 67659101) is propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate.
What is the SMILES notation for propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate?
The canonical SMILES for propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate is CC(C)OC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate?
The InChIKey is NLRFCFYSPUMIDZ-DWGSDCDESA-N. The full InChI is InChI=1S/C24H46O3Si/c1-17(2)26-22(25)15-12-18(3)19-13-14-20-21(11-10-16-24(19,20)7)27-28(8,9)23(4,5)6/h17-21H,10-16H2,1-9H3/t18?,19-,20+,21+,24-/m1/s1.
What are the key properties of propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate?
propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate has a molecular weight of 410.72 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate is sourced from PubChem (CID 67659101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).