[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol

C16H30O2Si — CID 24896924

IUPAC[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol
SMILESC=C1C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1CO
InChIInChI=1S/C16H30O2Si/c1-11-7-12-8-13(9-14(12)15(11)10-17)18-19(5,6)16(2,3)4/h12-15,17H,1,7-10H2,2-6H3/t12-,13+,14+,15?/m1/s1
InChIKeyBYHOZAQOONSAAO-CXJJLCSMSA-N
MW282.50 g/mol
LogP3.97
Rot. Bonds3

About [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol

[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol (PubChem CID 24896924) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol.

Molecular Properties

Compound Name[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol
PubChem CID24896924
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol
SMILESC=C1C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1CO
InChIInChI=1S/C16H30O2Si/c1-11-7-12-8-13(9-14(12)15(11)10-17)18-19(5,6)16(2,3)4/h12-15,17H,1,7-10H2,2-6H3/t12-,13+,14+,15?/m1/s1
InChIKeyBYHOZAQOONSAAO-CXJJLCSMSA-N
XLogP3.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.97
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 [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol?
The IUPAC name of [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol (CID 24896924) is [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol.
What is the SMILES notation for [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol?
The canonical SMILES for [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol is C=C1C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1CO.
What is the InChIKey of [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol?
The InChIKey is BYHOZAQOONSAAO-CXJJLCSMSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-11-7-12-8-13(9-14(12)15(11)10-17)18-19(5,6)16(2,3)4/h12-15,17H,1,7-10H2,2-6H3/t12-,13+,14+,15?/m1/s1.
What are the key properties of [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol?
[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol has a molecular weight of 282.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]methanol is sourced from PubChem (CID 24896924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).