(E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one

C23H43NO2SSi — CID 101499757

IUPAC(E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one
SMILESCC[C@@H](/C=C/CCC(=O)C[C@@H]1CCC(SC)=N1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H43NO2SSi/c1-9-22(26-28(17(2)3,18(4)5)19(6)7)13-11-10-12-21(25)16-20-14-15-23(24-20)27-8/h11,13,17-20,22H,9-10,12,14-16H2,1-8H3/b13-11+/t20-,22-/m0/s1
InChIKeyBYKWHOACDFBCSD-XLZMOIKOSA-N
MW425.76 g/mol
LogP7.18
Rot. Bonds12

About (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one

(E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one (PubChem CID 101499757) has the molecular formula C23H43NO2SSi and a molecular weight of 425.76 g/mol. Its IUPAC name is (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one.

Molecular Properties

Compound Name(E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one
PubChem CID101499757
Molecular FormulaC23H43NO2SSi
Molecular Weight425.76 g/mol
Exact Mass425.28
IUPAC Name(E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one
SMILESCC[C@@H](/C=C/CCC(=O)C[C@@H]1CCC(SC)=N1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H43NO2SSi/c1-9-22(26-28(17(2)3,18(4)5)19(6)7)13-11-10-12-21(25)16-20-14-15-23(24-20)27-8/h11,13,17-20,22H,9-10,12,14-16H2,1-8H3/b13-11+/t20-,22-/m0/s1
InChIKeyBYKWHOACDFBCSD-XLZMOIKOSA-N
XLogP7.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one?
The IUPAC name of (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one (CID 101499757) is (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one.
What is the SMILES notation for (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one?
The canonical SMILES for (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one is CC[C@@H](/C=C/CCC(=O)C[C@@H]1CCC(SC)=N1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one?
The InChIKey is BYKWHOACDFBCSD-XLZMOIKOSA-N. The full InChI is InChI=1S/C23H43NO2SSi/c1-9-22(26-28(17(2)3,18(4)5)19(6)7)13-11-10-12-21(25)16-20-14-15-23(24-20)27-8/h11,13,17-20,22H,9-10,12,14-16H2,1-8H3/b13-11+/t20-,22-/m0/s1.
What are the key properties of (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one?
(E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one has a molecular weight of 425.76 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-1-[(2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-2-yl]-7-tri(propan-2-yl)silyloxynon-5-en-2-one is sourced from PubChem (CID 101499757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).