(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one

C17H30O2Si — CID 134967159

IUPAC(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
SMILESC=CCC1=CC(=O)CC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-8-9-14-12-15(18)11-10-13(2)16(14)19-20(6,7)17(3,4)5/h8,12-13,16H,1,9-11H2,2-7H3/t13-,16-/m0/s1
InChIKeyCOEBSGNEAIUPON-BBRMVZONSA-N
MW294.51 g/mol
LogP4.88
Rot. Bonds4

About (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one

(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one (PubChem CID 134967159) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
PubChem CID134967159
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
SMILESC=CCC1=CC(=O)CC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-8-9-14-12-15(18)11-10-13(2)16(14)19-20(6,7)17(3,4)5/h8,12-13,16H,1,9-11H2,2-7H3/t13-,16-/m0/s1
InChIKeyCOEBSGNEAIUPON-BBRMVZONSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.88
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

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one
CID 86593511
3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopent-2-en-1-one
CID 11184065
2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoyl]cyclopentan-1-one
CID 11529682
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-4,5,7,7a-tetrahydro-1H-inden-2-one
CID 134859694
(6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione
CID 134864208
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795
(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
CID 134945473
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134983111
1-[Tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one
CID 135023379
(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one
CID 10023579

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one?
The IUPAC name of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one (CID 134967159) is (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one?
The canonical SMILES for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one is C=CCC1=CC(=O)CC[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one?
The InChIKey is COEBSGNEAIUPON-BBRMVZONSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-8-9-14-12-15(18)11-10-13(2)16(14)19-20(6,7)17(3,4)5/h8,12-13,16H,1,9-11H2,2-7H3/t13-,16-/m0/s1.
What are the key properties of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one?
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one has a molecular weight of 294.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one is sourced from PubChem (CID 134967159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).