1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone

C20H38OSi — CID 11809460

IUPAC1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCC[C@@]1(C)C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C20H38OSi/c1-14(2)22(15(3)4,16(5)6)18-12-19(8)10-9-11-20(19,13-18)17(7)21/h14-16,18H,9-13H2,1-8H3/t18-,19+,20-/m1/s1
InChIKeyYALYZSNYTWDYIT-HSALFYBXSA-N
MW322.61 g/mol
LogP6.59
Rot. Bonds5

About 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone

1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone (PubChem CID 11809460) has the molecular formula C20H38OSi and a molecular weight of 322.61 g/mol. Its IUPAC name is 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone
PubChem CID11809460
Molecular FormulaC20H38OSi
Molecular Weight322.61 g/mol
Exact Mass322.27
IUPAC Name1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCC[C@@]1(C)C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C20H38OSi/c1-14(2)22(15(3)4,16(5)6)18-12-19(8)10-9-11-20(19,13-18)17(7)21/h14-16,18H,9-13H2,1-8H3/t18-,19+,20-/m1/s1
InChIKeyYALYZSNYTWDYIT-HSALFYBXSA-N
XLogP6.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.61
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone (CID 11809460) is 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone is CC(=O)[C@]12CCC[C@@]1(C)C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2.
What is the InChIKey of 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone?
The InChIKey is YALYZSNYTWDYIT-HSALFYBXSA-N. The full InChI is InChI=1S/C20H38OSi/c1-14(2)22(15(3)4,16(5)6)18-12-19(8)10-9-11-20(19,13-18)17(7)21/h14-16,18H,9-13H2,1-8H3/t18-,19+,20-/m1/s1.
What are the key properties of 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone?
1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone has a molecular weight of 322.61 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone is sourced from PubChem (CID 11809460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).