(4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one

C27H34O2Si — CID 134955866

IUPAC(4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C27H34O2Si/c1-5-18-27(19-16-23(28)17-20-27)21-22-29-30(26(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-16,19H,1,17-18,20-22H2,2-4H3/t27-/m1/s1
InChIKeyNXCAOBPNGRKAFE-HHHXNRCGSA-N
MW418.65 g/mol
LogP5.43
Rot. Bonds8

About (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one

(4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 134955866) has the molecular formula C27H34O2Si and a molecular weight of 418.65 g/mol. Its IUPAC name is (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID134955866
Molecular FormulaC27H34O2Si
Molecular Weight418.65 g/mol
Exact Mass418.23
IUPAC Name(4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C27H34O2Si/c1-5-18-27(19-16-23(28)17-20-27)21-22-29-30(26(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-16,19H,1,17-18,20-22H2,2-4H3/t27-/m1/s1
InChIKeyNXCAOBPNGRKAFE-HHHXNRCGSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one (CID 134955866) is (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one is C=CC[C@@]1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(=O)CC1.
What is the InChIKey of (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is NXCAOBPNGRKAFE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H34O2Si/c1-5-18-27(19-16-23(28)17-20-27)21-22-29-30(26(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-16,19H,1,17-18,20-22H2,2-4H3/t27-/m1/s1.
What are the key properties of (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one?
(4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 418.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 134955866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).