1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone

C31H35BrO2Si — CID 10392710

IUPAC1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1CC=C([C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C31H35BrO2Si/c1-23(33)24-15-17-25(18-16-24)30(26-19-21-27(32)22-20-26)34-35(31(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-14,17,19-22,24,30H,15-16,18H2,1-4H3/t24-,30+/m0/s1
InChIKeyQWVJIRGJXVTQRH-QABMSTFYSA-N
MW547.61 g/mol
LogP7.38
Rot. Bonds7

About 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone

1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone (PubChem CID 10392710) has the molecular formula C31H35BrO2Si and a molecular weight of 547.61 g/mol. Its IUPAC name is 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone
PubChem CID10392710
Molecular FormulaC31H35BrO2Si
Molecular Weight547.61 g/mol
Exact Mass546.16
IUPAC Name1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1CC=C([C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C31H35BrO2Si/c1-23(33)24-15-17-25(18-16-24)30(26-19-21-27(32)22-20-26)34-35(31(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-14,17,19-22,24,30H,15-16,18H2,1-4H3/t24-,30+/m0/s1
InChIKeyQWVJIRGJXVTQRH-QABMSTFYSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 57.38
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 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone (CID 10392710) is 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone is CC(=O)[C@H]1CC=C([C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
The InChIKey is QWVJIRGJXVTQRH-QABMSTFYSA-N. The full InChI is InChI=1S/C31H35BrO2Si/c1-23(33)24-15-17-25(18-16-24)30(26-19-21-27(32)22-20-26)34-35(31(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-14,17,19-22,24,30H,15-16,18H2,1-4H3/t24-,30+/m0/s1.
What are the key properties of 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone has a molecular weight of 547.61 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-[(R)-(4-bromophenyl)-[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 10392710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).