1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one

C16H30O3Si — CID 101066730

IUPAC1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one
SMILESCCC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1O
InChIInChI=1S/C16H30O3Si/c1-9-12(17)11-10-13(16(5,6)14(11)18)19-20(7,8)15(2,3)4/h10,13-14,18H,9H2,1-8H3/t13-,14-/m0/s1
InChIKeyPHXFSVHQSMZAHO-KBPBESRZSA-N
MW298.50 g/mol
LogP3.68
Rot. Bonds4

About 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one

1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one (PubChem CID 101066730) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one
PubChem CID101066730
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one
SMILESCCC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1O
InChIInChI=1S/C16H30O3Si/c1-9-12(17)11-10-13(16(5,6)14(11)18)19-20(7,8)15(2,3)4/h10,13-14,18H,9H2,1-8H3/t13-,14-/m0/s1
InChIKeyPHXFSVHQSMZAHO-KBPBESRZSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile
CID 11277160
1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-1-one
CID 15049953
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propan-1-one
CID 70662263
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol
CID 170702889
(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol
CID 102023847
[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]methanol
CID 46193781
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
CID 102274261
ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 12003363
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 139188011

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one (CID 101066730) is 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one is CCC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1O.
What is the InChIKey of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one?
The InChIKey is PHXFSVHQSMZAHO-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-9-12(17)11-10-13(16(5,6)14(11)18)19-20(7,8)15(2,3)4/h10,13-14,18H,9H2,1-8H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one?
1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one has a molecular weight of 298.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one is sourced from PubChem (CID 101066730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).