(4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one

C19H33BrO2Si — CID 174150579

IUPAC(4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one
SMILESC[C@H]1C=C(C/C(Br)=C/CCCCO[Si](C)(C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C19H33BrO2Si/c1-15-12-16(18(21)13-15)14-17(20)10-8-7-9-11-22-23(5,6)19(2,3)4/h10,12,15H,7-9,11,13-14H2,1-6H3/b17-10-/t15-/m0/s1
InChIKeyGLFXRYUOJZYGKS-HAKPAVFJSA-N
MW401.46 g/mol
LogP6.38
Rot. Bonds8

About (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one

(4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one (PubChem CID 174150579) has the molecular formula C19H33BrO2Si and a molecular weight of 401.46 g/mol. Its IUPAC name is (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one
PubChem CID174150579
Molecular FormulaC19H33BrO2Si
Molecular Weight401.46 g/mol
Exact Mass400.14
IUPAC Name(4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one
SMILESC[C@H]1C=C(C/C(Br)=C/CCCCO[Si](C)(C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C19H33BrO2Si/c1-15-12-16(18(21)13-15)14-17(20)10-8-7-9-11-22-23(5,6)19(2,3)4/h10,12,15H,7-9,11,13-14H2,1-6H3/b17-10-/t15-/m0/s1
InChIKeyGLFXRYUOJZYGKS-HAKPAVFJSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one?
The IUPAC name of (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one (CID 174150579) is (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one is C[C@H]1C=C(C/C(Br)=C/CCCCO[Si](C)(C)C(C)(C)C)C(=O)C1.
What is the InChIKey of (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one?
The InChIKey is GLFXRYUOJZYGKS-HAKPAVFJSA-N. The full InChI is InChI=1S/C19H33BrO2Si/c1-15-12-16(18(21)13-15)14-17(20)10-8-7-9-11-22-23(5,6)19(2,3)4/h10,12,15H,7-9,11,13-14H2,1-6H3/b17-10-/t15-/m0/s1.
What are the key properties of (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one?
(4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one has a molecular weight of 401.46 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 174150579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).