(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C16H28O2Si — CID 67769546

IUPAC(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C16H28O2Si/c1-16(2,3)19(4,5)18-7-6-12-8-13-10-15(17)11-14(13)9-12/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+/m0/s1
InChIKeyKVLNLSKNHFUVIR-UONOGXRCSA-N
MW280.48 g/mol
LogP4.32
Rot. Bonds4

About (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 67769546) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID67769546
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C16H28O2Si/c1-16(2,3)19(4,5)18-7-6-12-8-13-10-15(17)11-14(13)9-12/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+/m0/s1
InChIKeyKVLNLSKNHFUVIR-UONOGXRCSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
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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Related Compounds

5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 18990277
5-(2-hydroxyethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 18990173
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
2-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-hydroxycyclopent-2-en-1-one
CID 139675795
tert-butyl-dimethyl-[2-[(3S)-3-(trifluoromethyl)cyclopropen-1-yl]ethoxy]silane
CID 99775097
cis-(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)cyclopentan-1-one
CID 10753716
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 71762485
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
tert-butyl-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-dimethylsilane
CID 6430202
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-dimethylsilane
CID 529127
tert-butyl-[10-[tert-butyl(dimethyl)silyl]oxydecoxy]-dimethylsilane
CID 6430197
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 67769546) is (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)OCCC1=C[C@H]2CC(=O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is KVLNLSKNHFUVIR-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-16(2,3)19(4,5)18-7-6-12-8-13-10-15(17)11-14(13)9-12/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 280.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 67769546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).