(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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal

C26H50O3Si — CID 87627634

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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal
SMILES[2H]C([2H])([2H])C(O)CCC[C@@](C)(C(C=O)C([2H])([2H])[2H])[C@@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H50O3Si/c1-19(18-27)25(6,16-10-12-20(2)28)23-15-14-21-22(13-11-17-26(21,23)7)29-30(8,9)24(3,4)5/h18-23,28H,10-17H2,1-9H3/t19?,20?,21-,22-,23-,25-,26-/m0/s1/i1D3,2D3
InChIKeyUUOAOVXINIIUQI-SCTIJRGQSA-N
MW444.81 g/mol
LogP6.99
Rot. Bonds11

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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal

(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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal (PubChem CID 87627634) has the molecular formula C26H50O3Si and a molecular weight of 444.81 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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal.

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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal
PubChem CID87627634
Molecular FormulaC26H50O3Si
Molecular Weight444.81 g/mol
Exact Mass444.39
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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal
SMILES[2H]C([2H])([2H])C(O)CCC[C@@](C)(C(C=O)C([2H])([2H])[2H])[C@@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H50O3Si/c1-19(18-27)25(6,16-10-12-20(2)28)23-15-14-21-22(13-11-17-26(21,23)7)29-30(8,9)24(3,4)5/h18-23,28H,10-17H2,1-9H3/t19?,20?,21-,22-,23-,25-,26-/m0/s1/i1D3,2D3
InChIKeyUUOAOVXINIIUQI-SCTIJRGQSA-N
XLogP6.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 56.99
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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal 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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal?
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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal (CID 87627634) 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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal.
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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal?
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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal is [2H]C([2H])([2H])C(O)CCC[C@@](C)(C(C=O)C([2H])([2H])[2H])[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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal?
The InChIKey is UUOAOVXINIIUQI-SCTIJRGQSA-N. The full InChI is InChI=1S/C26H50O3Si/c1-19(18-27)25(6,16-10-12-20(2)28)23-15-14-21-22(13-11-17-26(21,23)7)29-30(8,9)24(3,4)5/h18-23,28H,10-17H2,1-9H3/t19?,20?,21-,22-,23-,25-,26-/m0/s1/i1D3,2D3.
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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal?
(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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal has a molecular weight of 444.81 g/mol, XLogP of 6.99, 11 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]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal is sourced from PubChem (CID 87627634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).