(1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

C17H34O2Si — CID 71000983

IUPAC(1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCC(C)[Si](O[C@H]1CC[C@@H]2[C@H]1CC[C@@H]2O)(C(C)C)C(C)C
InChIInChI=1S/C17H34O2Si/c1-11(2)20(12(3)4,13(5)6)19-17-10-8-14-15(17)7-9-16(14)18/h11-18H,7-10H2,1-6H3/t14-,15-,16+,17+/m1/s1
InChIKeySJRZTJQLTHMEEJ-NCOADZHNSA-N
MW298.54 g/mol
LogP4.73
Rot. Bonds5

About (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

(1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (PubChem CID 71000983) has the molecular formula C17H34O2Si and a molecular weight of 298.54 g/mol. Its IUPAC name is (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
PubChem CID71000983
Molecular FormulaC17H34O2Si
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name(1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCC(C)[Si](O[C@H]1CC[C@@H]2[C@H]1CC[C@@H]2O)(C(C)C)C(C)C
InChIInChI=1S/C17H34O2Si/c1-11(2)20(12(3)4,13(5)6)19-17-10-8-14-15(17)7-9-16(14)18/h11-18H,7-10H2,1-6H3/t14-,15-,16+,17+/m1/s1
InChIKeySJRZTJQLTHMEEJ-NCOADZHNSA-N
XLogP4.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The IUPAC name of (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (CID 71000983) is (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.
What is the SMILES notation for (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The canonical SMILES for (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is CC(C)[Si](O[C@H]1CC[C@@H]2[C@H]1CC[C@@H]2O)(C(C)C)C(C)C.
What is the InChIKey of (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The InChIKey is SJRZTJQLTHMEEJ-NCOADZHNSA-N. The full InChI is InChI=1S/C17H34O2Si/c1-11(2)20(12(3)4,13(5)6)19-17-10-8-14-15(17)7-9-16(14)18/h11-18H,7-10H2,1-6H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
(1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol has a molecular weight of 298.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is sourced from PubChem (CID 71000983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).