(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one

C17H30O2Si — CID 10827671

IUPAC(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1=C2[C@H](CC1=O)CC(C)(C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-11-13(18)9-12-10-17(5,6)15(14(11)12)19-20(7,8)16(2,3)4/h12,15H,9-10H2,1-8H3/t12-,15+/m1/s1
InChIKeyCKVCJLUZGVXNMW-DOMZBBRYSA-N
MW294.51 g/mol
LogP4.71
Rot. Bonds2

About (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one

(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 10827671) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID10827671
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1=C2[C@H](CC1=O)CC(C)(C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-11-13(18)9-12-10-17(5,6)15(14(11)12)19-20(7,8)16(2,3)4/h12,15H,9-10H2,1-8H3/t12-,15+/m1/s1
InChIKeyCKVCJLUZGVXNMW-DOMZBBRYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylsilyl-1,4,6,6a-tetrahydropentalen-2-one
CID 13540138
5-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 14183960
(4S,6aR)-4-methoxy-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 49818605
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993791
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993792
(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one
CID 134865090
4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135006289
4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135006683
4-[Tert-butyl(dimethyl)silyl]oxy-3-iodo-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 135006844
4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylgermyl-1,4,6,6a-tetrahydropentalen-2-one
CID 135006845
5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135006988
5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135007293

Frequently Asked Questions

What is the IUPAC name of (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 10827671) is (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one is CC1=C2[C@H](CC1=O)CC(C)(C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is CKVCJLUZGVXNMW-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-11-13(18)9-12-10-17(5,6)15(14(11)12)19-20(7,8)16(2,3)4/h12,15H,9-10H2,1-8H3/t12-,15+/m1/s1.
What are the key properties of (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one?
(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 294.51 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 10827671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).