ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate

C30H58O4Si — CID 68585375

IUPACethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate
SMILESCCOC(=O)CCCC(C)(CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H58O4Si/c1-11-33-26(31)16-13-20-29(7,21-14-19-28(5,6)32)25-18-17-23-24(15-12-22-30(23,25)8)34-35(9,10)27(2,3)4/h23-25,32H,11-22H2,1-10H3/t23-,24-,25+,29?,30-/m0/s1
InChIKeyZGNQCUGZHKBBJQ-NJGISSGQSA-N
MW510.88 g/mol
LogP8.27
Rot. Bonds12

About ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate

ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate (PubChem CID 68585375) has the molecular formula C30H58O4Si and a molecular weight of 510.88 g/mol. Its IUPAC name is ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate.

Molecular Properties

Compound Nameethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate
PubChem CID68585375
Molecular FormulaC30H58O4Si
Molecular Weight510.88 g/mol
Exact Mass510.41
IUPAC Nameethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate
SMILESCCOC(=O)CCCC(C)(CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H58O4Si/c1-11-33-26(31)16-13-20-29(7,21-14-19-28(5,6)32)25-18-17-23-24(15-12-22-30(23,25)8)34-35(9,10)27(2,3)4/h23-25,32H,11-22H2,1-10H3/t23-,24-,25+,29?,30-/m0/s1
InChIKeyZGNQCUGZHKBBJQ-NJGISSGQSA-N
XLogP8.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.88
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate?
The IUPAC name of ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate (CID 68585375) is ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate.
What is the SMILES notation for ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate?
The canonical SMILES for ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate is CCOC(=O)CCCC(C)(CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate?
The InChIKey is ZGNQCUGZHKBBJQ-NJGISSGQSA-N. The full InChI is InChI=1S/C30H58O4Si/c1-11-33-26(31)16-13-20-29(7,21-14-19-28(5,6)32)25-18-17-23-24(15-12-22-30(23,25)8)34-35(9,10)27(2,3)4/h23-25,32H,11-22H2,1-10H3/t23-,24-,25+,29?,30-/m0/s1.
What are the key properties of ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate?
ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate has a molecular weight of 510.88 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate is sourced from PubChem (CID 68585375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).