(3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C17H32O2Si — CID 71000979

IUPAC(3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)[Si](O[C@H]1CC[C@H]2C(=O)CC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C17H32O2Si/c1-11(2)20(12(3)4,13(5)6)19-17-10-8-14-15(17)7-9-16(14)18/h11-15,17H,7-10H2,1-6H3/t14-,15-,17+/m1/s1
InChIKeyLXUCUVVGBUCYIS-INMHGKMJSA-N
MW296.53 g/mol
LogP4.94
Rot. Bonds5

About (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 71000979) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID71000979
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)[Si](O[C@H]1CC[C@H]2C(=O)CC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C17H32O2Si/c1-11(2)20(12(3)4,13(5)6)19-17-10-8-14-15(17)7-9-16(14)18/h11-15,17H,7-10H2,1-6H3/t14-,15-,17+/m1/s1
InChIKeyLXUCUVVGBUCYIS-INMHGKMJSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 71000979) is (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CC(C)[Si](O[C@H]1CC[C@H]2C(=O)CC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is LXUCUVVGBUCYIS-INMHGKMJSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-11(2)20(12(3)4,13(5)6)19-17-10-8-14-15(17)7-9-16(14)18/h11-15,17H,7-10H2,1-6H3/t14-,15-,17+/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 296.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 71000979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).