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

C19H36OSi — CID 15891246

IUPAC1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCC[C@H]1C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C19H36OSi/c1-13(2)21(14(3)4,15(5)6)18-11-17-9-8-10-19(17,12-18)16(7)20/h13-15,17-18H,8-12H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeyYNQZBBXHBJGELV-IPMKNSEASA-N
MW308.58 g/mol
LogP6.20
Rot. Bonds5

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

1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone (PubChem CID 15891246) has the molecular formula C19H36OSi and a molecular weight of 308.58 g/mol. Its IUPAC name is 1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone
PubChem CID15891246
Molecular FormulaC19H36OSi
Molecular Weight308.58 g/mol
Exact Mass308.25
IUPAC Name1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCC[C@H]1C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C19H36OSi/c1-13(2)21(14(3)4,15(5)6)18-11-17-9-8-10-19(17,12-18)16(7)20/h13-15,17-18H,8-12H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeyYNQZBBXHBJGELV-IPMKNSEASA-N
XLogP6.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.58
LogP ≤ 56.20
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)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone (CID 15891246) is 1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone is CC(=O)[C@]12CCC[C@H]1C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2.
What is the InChIKey of 1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone?
The InChIKey is YNQZBBXHBJGELV-IPMKNSEASA-N. The full InChI is InChI=1S/C19H36OSi/c1-13(2)21(14(3)4,15(5)6)18-11-17-9-8-10-19(17,12-18)16(7)20/h13-15,17-18H,8-12H2,1-7H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone?
1-[(2R,3aS,6aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone has a molecular weight of 308.58 g/mol, XLogP of 6.20, 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)-2-tri(propan-2-yl)silyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanone is sourced from PubChem (CID 15891246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).