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

C25H48O2Si — CID 15138758

IUPAC(E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol
SMILESC[C@H](/C=C/[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C25H48O2Si/c1-18(13-14-19(2)24(6,7)26)20-15-16-21-22(12-11-17-25(20,21)8)27-28(9,10)23(3,4)5/h13-14,18-22,26H,11-12,15-17H2,1-10H3/b14-13+/t18-,19-,20-,21+,22+,25-/m1/s1
InChIKeyVCTXSFGHAZDFQZ-MIPMEJJASA-N
MW408.74 g/mol
LogP7.19
Rot. Bonds6

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

(E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol (PubChem CID 15138758) has the molecular formula C25H48O2Si and a molecular weight of 408.74 g/mol. Its IUPAC name is (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol.

Molecular Properties

Compound Name(E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol
PubChem CID15138758
Molecular FormulaC25H48O2Si
Molecular Weight408.74 g/mol
Exact Mass408.34
IUPAC Name(E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol
SMILESC[C@H](/C=C/[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C25H48O2Si/c1-18(13-14-19(2)24(6,7)26)20-15-16-21-22(12-11-17-25(20,21)8)27-28(9,10)23(3,4)5/h13-14,18-22,26H,11-12,15-17H2,1-10H3/b14-13+/t18-,19-,20-,21+,22+,25-/m1/s1
InChIKeyVCTXSFGHAZDFQZ-MIPMEJJASA-N
XLogP7.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?
The IUPAC name of (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol (CID 15138758) is (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol.
What is the SMILES notation for (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?
The canonical SMILES for (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol is C[C@H](/C=C/[C@@H](C)C(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 (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?
The InChIKey is VCTXSFGHAZDFQZ-MIPMEJJASA-N. The full InChI is InChI=1S/C25H48O2Si/c1-18(13-14-19(2)24(6,7)26)20-15-16-21-22(12-11-17-25(20,21)8)27-28(9,10)23(3,4)5/h13-14,18-22,26H,11-12,15-17H2,1-10H3/b14-13+/t18-,19-,20-,21+,22+,25-/m1/s1.
What are the key properties of (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?
(E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol has a molecular weight of 408.74 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol is sourced from PubChem (CID 15138758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).