(4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one

C21H38O2Si — CID 134919360

IUPAC(4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
SMILESC/C=C/[C@]1(OCC)C(=O)C([Si](C(C)C)(C(C)C)C(C)C)=C(C)[C@H]1C
InChIInChI=1S/C21H38O2Si/c1-11-13-21(23-12-2)18(10)17(9)19(20(21)22)24(14(3)4,15(5)6)16(7)8/h11,13-16,18H,12H2,1-10H3/b13-11+/t18-,21-/m1/s1
InChIKeyMNWMFIJEHSTOKA-LLUINOQJSA-N
MW350.62 g/mol
LogP6.09
Rot. Bonds7

About (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one

(4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one (PubChem CID 134919360) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
PubChem CID134919360
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
SMILESC/C=C/[C@]1(OCC)C(=O)C([Si](C(C)C)(C(C)C)C(C)C)=C(C)[C@H]1C
InChIInChI=1S/C21H38O2Si/c1-11-13-21(23-12-2)18(10)17(9)19(20(21)22)24(14(3)4,15(5)6)16(7)8/h11,13-16,18H,12H2,1-10H3/b13-11+/t18-,21-/m1/s1
InChIKeyMNWMFIJEHSTOKA-LLUINOQJSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.09
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

(4R,5S)-5-ethenyl-5-ethoxy-3,4-dimethyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 11551778
(4R,5R)-5-ethenyl-5-ethoxy-3,4-dimethyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919358
(4R,5S)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919359
(2E,6E,8E)-5-[(2-methylpropan-2-yl)oxy]-6-prop-2-enyl-7-trimethylsilylundeca-2,6,8-trien-4-one
CID 9997919
(2E,6E)-5-[(2-methylpropan-2-yl)oxy]-6-(trimethylsilylmethylidene)nona-2,8-dien-4-one
CID 10469740

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one (CID 134919360) is (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one is C/C=C/[C@]1(OCC)C(=O)C([Si](C(C)C)(C(C)C)C(C)C)=C(C)[C@H]1C.
What is the InChIKey of (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The InChIKey is MNWMFIJEHSTOKA-LLUINOQJSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-11-13-21(23-12-2)18(10)17(9)19(20(21)22)24(14(3)4,15(5)6)16(7)8/h11,13-16,18H,12H2,1-10H3/b13-11+/t18-,21-/m1/s1.
What are the key properties of (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
(4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one has a molecular weight of 350.62 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-ethoxy-3,4-dimethyl-5-[(E)-prop-1-enyl]-2-tri(propan-2-yl)silylcyclopent-2-en-1-one is sourced from PubChem (CID 134919360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).