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

C25H48O3Si — CID 67747457

IUPACpropan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESCC(C)OC(=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C25H48O3Si/c1-18(2)27-23(26)14-10-12-19(3)20-15-16-21-22(13-11-17-25(20,21)7)28-29(8,9)24(4,5)6/h18-22H,10-17H2,1-9H3/t19-,20+,21-,22-,25+/m0/s1
InChIKeyUWMDZUWZQHSTAG-NPKKMJAZSA-N
MW424.74 g/mol
LogP7.35
Rot. Bonds8

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

propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (PubChem CID 67747457) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.

Molecular Properties

Compound Namepropan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
PubChem CID67747457
Molecular FormulaC25H48O3Si
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Namepropan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESCC(C)OC(=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C25H48O3Si/c1-18(2)27-23(26)14-10-12-19(3)20-15-16-21-22(13-11-17-25(20,21)7)28-29(8,9)24(4,5)6/h18-22H,10-17H2,1-9H3/t19-,20+,21-,22-,25+/m0/s1
InChIKeyUWMDZUWZQHSTAG-NPKKMJAZSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.35
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 (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The IUPAC name of propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (CID 67747457) is propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.
What is the SMILES notation for propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The canonical SMILES for propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is CC(C)OC(=O)CCC[C@H](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 (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The InChIKey is UWMDZUWZQHSTAG-NPKKMJAZSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-18(2)27-23(26)14-10-12-19(3)20-15-16-21-22(13-11-17-25(20,21)7)28-29(8,9)24(4,5)6/h18-22H,10-17H2,1-9H3/t19-,20+,21-,22-,25+/m0/s1.
What are the key properties of propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate has a molecular weight of 424.74 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is sourced from PubChem (CID 67747457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).