(1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol

C15H30O2Si — CID 166444741

IUPAC(1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H30O2Si/c1-14(2,3)18(5,6)17-13-8-7-12-11(13)9-10-15(12,4)16/h11-13,16H,7-10H2,1-6H3/t11-,12-,13+,15-/m1/s1
InChIKeyVVDQEUGZTZKVFL-GUIRCDHDSA-N
MW270.49 g/mol
LogP3.95
Rot. Bonds2

About (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol

(1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol (PubChem CID 166444741) has the molecular formula C15H30O2Si and a molecular weight of 270.49 g/mol. Its IUPAC name is (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol
PubChem CID166444741
Molecular FormulaC15H30O2Si
Molecular Weight270.49 g/mol
Exact Mass270.20
IUPAC Name(1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H30O2Si/c1-14(2,3)18(5,6)17-13-8-7-12-11(13)9-10-15(12,4)16/h11-13,16H,7-10H2,1-6H3/t11-,12-,13+,15-/m1/s1
InChIKeyVVDQEUGZTZKVFL-GUIRCDHDSA-N
XLogP3.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
The IUPAC name of (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol (CID 166444741) is (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol.
What is the SMILES notation for (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
The canonical SMILES for (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
The InChIKey is VVDQEUGZTZKVFL-GUIRCDHDSA-N. The full InChI is InChI=1S/C15H30O2Si/c1-14(2,3)18(5,6)17-13-8-7-12-11(13)9-10-15(12,4)16/h11-13,16H,7-10H2,1-6H3/t11-,12-,13+,15-/m1/s1.
What are the key properties of (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
(1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol has a molecular weight of 270.49 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol is sourced from PubChem (CID 166444741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).