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

C20H38O2Si — CID 12990845

IUPAC3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol
SMILESC=C(CCO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H38O2Si/c1-15(12-14-21)16-10-11-17-18(9-8-13-20(16,17)5)22-23(6,7)19(2,3)4/h16-18,21H,1,8-14H2,2-7H3/t16-,17+,18+,20-/m1/s1
InChIKeyVUKVAEDMVWKJJL-DOADOZAASA-N
MW338.61 g/mol
LogP5.53
Rot. Bonds5

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

3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol (PubChem CID 12990845) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol.

Molecular Properties

Compound Name3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol
PubChem CID12990845
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol
SMILESC=C(CCO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H38O2Si/c1-15(12-14-21)16-10-11-17-18(9-8-13-20(16,17)5)22-23(6,7)19(2,3)4/h16-18,21H,1,8-14H2,2-7H3/t16-,17+,18+,20-/m1/s1
InChIKeyVUKVAEDMVWKJJL-DOADOZAASA-N
XLogP5.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.53
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 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol?
The IUPAC name of 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol (CID 12990845) is 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol.
What is the SMILES notation for 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol?
The canonical SMILES for 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol is C=C(CCO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol?
The InChIKey is VUKVAEDMVWKJJL-DOADOZAASA-N. The full InChI is InChI=1S/C20H38O2Si/c1-15(12-14-21)16-10-11-17-18(9-8-13-20(16,17)5)22-23(6,7)19(2,3)4/h16-18,21H,1,8-14H2,2-7H3/t16-,17+,18+,20-/m1/s1.
What are the key properties of 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol?
3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol has a molecular weight of 338.61 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-en-1-ol is sourced from PubChem (CID 12990845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).