4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one

C14H22O2Si — CID 15828078

IUPAC4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one
SMILESC=C1C(=O)C([Si](C)(C)C)=C2CC(C)(C)C(O)C12
InChIInChI=1S/C14H22O2Si/c1-8-10-9(7-14(2,3)13(10)16)12(11(8)15)17(4,5)6/h10,13,16H,1,7H2,2-6H3
InChIKeyNRMDUZDNVGKGPH-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.71
Rot. Bonds1

About 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one

4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one (PubChem CID 15828078) has the molecular formula C14H22O2Si and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one.

Molecular Properties

Compound Name4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one
PubChem CID15828078
Molecular FormulaC14H22O2Si
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one
SMILESC=C1C(=O)C([Si](C)(C)C)=C2CC(C)(C)C(O)C12
InChIInChI=1S/C14H22O2Si/c1-8-10-9(7-14(2,3)13(10)16)12(11(8)15)17(4,5)6/h10,13,16H,1,7H2,2-6H3
InChIKeyNRMDUZDNVGKGPH-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6R,6aR)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one
CID 5324062
4-(methoxymethoxy)-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one
CID 10780174
(6S,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
CID 11472747
(3AR,4S)-4-{[Tert-butyl(dimethyl)silyl]oxy}-3A-methyl-3A,4,5,6-tetrahydro-2(3H)-pentalenone
CID 13801263
(6R,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073821
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822
(6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
CID 101073825
(6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one
CID 101379482

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one?
The IUPAC name of 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one (CID 15828078) is 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one.
What is the SMILES notation for 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one?
The canonical SMILES for 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one is C=C1C(=O)C([Si](C)(C)C)=C2CC(C)(C)C(O)C12.
What is the InChIKey of 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one?
The InChIKey is NRMDUZDNVGKGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2Si/c1-8-10-9(7-14(2,3)13(10)16)12(11(8)15)17(4,5)6/h10,13,16H,1,7H2,2-6H3.
What are the key properties of 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one?
4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one has a molecular weight of 250.41 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one is sourced from PubChem (CID 15828078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).