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

C26H50O3Si — CID 86629404

IUPAC(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal
SMILESCC(C)(O)CCC[C@](C)(CC=O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H50O3Si/c1-23(2,3)30(8,9)29-21-12-10-17-26(7)20(21)13-14-22(26)25(6,18-19-27)16-11-15-24(4,5)28/h19-22,28H,10-18H2,1-9H3/t20-,21-,22+,25+,26-/m0/s1
InChIKeyZEEZCBUUBWUJIS-LNGSMSGUSA-N
MW438.77 g/mol
LogP7.13
Rot. Bonds9

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

(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal (PubChem CID 86629404) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal.

Molecular Properties

Compound Name(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal
PubChem CID86629404
Molecular FormulaC26H50O3Si
Molecular Weight438.77 g/mol
Exact Mass438.35
IUPAC Name(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal
SMILESCC(C)(O)CCC[C@](C)(CC=O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H50O3Si/c1-23(2,3)30(8,9)29-21-12-10-17-26(7)20(21)13-14-22(26)25(6,18-19-27)16-11-15-24(4,5)28/h19-22,28H,10-18H2,1-9H3/t20-,21-,22+,25+,26-/m0/s1
InChIKeyZEEZCBUUBWUJIS-LNGSMSGUSA-N
XLogP7.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal?
The IUPAC name of (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal (CID 86629404) is (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal.
What is the SMILES notation for (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal?
The canonical SMILES for (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal is CC(C)(O)CCC[C@](C)(CC=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 (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal?
The InChIKey is ZEEZCBUUBWUJIS-LNGSMSGUSA-N. The full InChI is InChI=1S/C26H50O3Si/c1-23(2,3)30(8,9)29-21-12-10-17-26(7)20(21)13-14-22(26)25(6,18-19-27)16-11-15-24(4,5)28/h19-22,28H,10-18H2,1-9H3/t20-,21-,22+,25+,26-/m0/s1.
What are the key properties of (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal?
(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal has a molecular weight of 438.77 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal is sourced from PubChem (CID 86629404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).