ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate

C24H46O4Si — CID 172550760

IUPACethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate
SMILESCCOC(=O)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C24H46O4Si/c1-7-27-23(26)17-19(25)16-18(5)20-13-14-21-22(12-11-15-24(20,21)6)28-29(8-2,9-3)10-4/h18-22,25H,7-17H2,1-6H3/t18-,19+,20-,21+,22+,24-/m1/s1
InChIKeyJXQMSQCXBDRNLJ-PHVPAECOSA-N
MW426.71 g/mol
LogP5.93
Rot. Bonds11

About ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate

ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate (PubChem CID 172550760) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate
PubChem CID172550760
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Nameethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate
SMILESCCOC(=O)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C24H46O4Si/c1-7-27-23(26)17-19(25)16-18(5)20-13-14-21-22(12-11-15-24(20,21)6)28-29(8-2,9-3)10-4/h18-22,25H,7-17H2,1-6H3/t18-,19+,20-,21+,22+,24-/m1/s1
InChIKeyJXQMSQCXBDRNLJ-PHVPAECOSA-N
XLogP5.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate?
The IUPAC name of ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate (CID 172550760) is ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate.
What is the SMILES notation for ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate?
The canonical SMILES for ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate is CCOC(=O)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C.
What is the InChIKey of ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate?
The InChIKey is JXQMSQCXBDRNLJ-PHVPAECOSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-7-27-23(26)17-19(25)16-18(5)20-13-14-21-22(12-11-15-24(20,21)6)28-29(8-2,9-3)10-4/h18-22,25H,7-17H2,1-6H3/t18-,19+,20-,21+,22+,24-/m1/s1.
What are the key properties of ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate?
ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate has a molecular weight of 426.71 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate is sourced from PubChem (CID 172550760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).