(3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one

C22H42O4Si — CID 101361796

IUPAC(3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one
SMILESC=CCCO[Si](O[C@H](CC(=O)C[C@H](O)C(C)(C)C)C(=C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O4Si/c1-11-12-13-25-27(17(4)5,18(6)7)26-20(16(2)3)14-19(23)15-21(24)22(8,9)10/h11,17-18,20-21,24H,1-2,12-15H2,3-10H3/t20-,21+/m1/s1
InChIKeyYOZYKPQYUSOXNA-RTWAWAEBSA-N
MW398.66 g/mol
LogP5.56
Rot. Bonds13

About (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one

(3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one (PubChem CID 101361796) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one.

Molecular Properties

Compound Name(3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one
PubChem CID101361796
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one
SMILESC=CCCO[Si](O[C@H](CC(=O)C[C@H](O)C(C)(C)C)C(=C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O4Si/c1-11-12-13-25-27(17(4)5,18(6)7)26-20(16(2)3)14-19(23)15-21(24)22(8,9)10/h11,17-18,20-21,24H,1-2,12-15H2,3-10H3/t20-,21+/m1/s1
InChIKeyYOZYKPQYUSOXNA-RTWAWAEBSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one?
The IUPAC name of (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one (CID 101361796) is (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one.
What is the SMILES notation for (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one?
The canonical SMILES for (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one is C=CCCO[Si](O[C@H](CC(=O)C[C@H](O)C(C)(C)C)C(=C)C)(C(C)C)C(C)C.
What is the InChIKey of (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one?
The InChIKey is YOZYKPQYUSOXNA-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-11-12-13-25-27(17(4)5,18(6)7)26-20(16(2)3)14-19(23)15-21(24)22(8,9)10/h11,17-18,20-21,24H,1-2,12-15H2,3-10H3/t20-,21+/m1/s1.
What are the key properties of (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one?
(3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one has a molecular weight of 398.66 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-[but-3-enoxy-di(propan-2-yl)silyl]oxy-7-hydroxy-2,8,8-trimethylnon-1-en-5-one is sourced from PubChem (CID 101361796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).