(4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one

C29H36O2Si — CID 10813206

IUPAC(4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1([C@H](C=C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C29H36O2Si/c1-6-20-29(21-18-25(30)19-22-29)24(7-2)23-31-32(28(3,4)5,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h6-18,21,24H,1-2,19-20,22-23H2,3-5H3/t24-,29-/m1/s1
InChIKeyBSIPQTVYOOWYKF-FUFSCUOVSA-N
MW444.69 g/mol
LogP5.85
Rot. Bonds9

About (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one

(4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 10813206) has the molecular formula C29H36O2Si and a molecular weight of 444.69 g/mol. Its IUPAC name is (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID10813206
Molecular FormulaC29H36O2Si
Molecular Weight444.69 g/mol
Exact Mass444.25
IUPAC Name(4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1([C@H](C=C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C29H36O2Si/c1-6-20-29(21-18-25(30)19-22-29)24(7-2)23-31-32(28(3,4)5,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h6-18,21,24H,1-2,19-20,22-23H2,3-5H3/t24-,29-/m1/s1
InChIKeyBSIPQTVYOOWYKF-FUFSCUOVSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.85
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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Launch Full Analysis

Related Compounds

[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
1-[1-amino-2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopropane-1-carbonitrile
CID 169182525
(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentanal
CID 11574459
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol;(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol
CID 160880353
tert-butyl-[(2R,3S)-2-ethenoxy-3-methylpent-4-enoxy]-diphenylsilane
CID 11749339
4-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylcyclopent-2-en-1-one
CID 11091100
prop-2-enyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxocyclohexane-1-carboxylate
CID 24827824
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
2-bromo-3-[tert-butyl(diphenyl)silyl]oxypropanal
CID 101084153
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpent-4-enyl] methanesulfonate
CID 145359387

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one (CID 10813206) is (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one is C=CC[C@@]1([C@H](C=C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(=O)CC1.
What is the InChIKey of (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is BSIPQTVYOOWYKF-FUFSCUOVSA-N. The full InChI is InChI=1S/C29H36O2Si/c1-6-20-29(21-18-25(30)19-22-29)24(7-2)23-31-32(28(3,4)5,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h6-18,21,24H,1-2,19-20,22-23H2,3-5H3/t24-,29-/m1/s1.
What are the key properties of (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one?
(4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 444.69 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-4-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 10813206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).