(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one

C24H50O4Si2 — CID 177384754

IUPAC(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one
SMILESC=C[C@H](OC)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O
InChIInChI=1S/C24H50O4Si2/c1-14-21(26-11)23(28-30(15-2,16-3)17-4)19(6)22(18(5)20(7)25)27-29(12,13)24(8,9)10/h14,18-19,21-23H,1,15-17H2,2-13H3/t18-,19-,21+,22+,23-/m1/s1
InChIKeyWHJLCXQCVNPXSC-VBRDFVIOSA-N
MW458.83 g/mol
LogP6.83
Rot. Bonds14

About (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one

(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one (PubChem CID 177384754) has the molecular formula C24H50O4Si2 and a molecular weight of 458.83 g/mol. Its IUPAC name is (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one
PubChem CID177384754
Molecular FormulaC24H50O4Si2
Molecular Weight458.83 g/mol
Exact Mass458.32
IUPAC Name(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one
SMILESC=C[C@H](OC)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O
InChIInChI=1S/C24H50O4Si2/c1-14-21(26-11)23(28-30(15-2,16-3)17-4)19(6)22(18(5)20(7)25)27-29(12,13)24(8,9)10/h14,18-19,21-23H,1,15-17H2,2-13H3/t18-,19-,21+,22+,23-/m1/s1
InChIKeyWHJLCXQCVNPXSC-VBRDFVIOSA-N
XLogP6.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 56.83
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 (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one?
The IUPAC name of (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one (CID 177384754) is (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one.
What is the SMILES notation for (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one?
The canonical SMILES for (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one is C=C[C@H](OC)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O.
What is the InChIKey of (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one?
The InChIKey is WHJLCXQCVNPXSC-VBRDFVIOSA-N. The full InChI is InChI=1S/C24H50O4Si2/c1-14-21(26-11)23(28-30(15-2,16-3)17-4)19(6)22(18(5)20(7)25)27-29(12,13)24(8,9)10/h14,18-19,21-23H,1,15-17H2,2-13H3/t18-,19-,21+,22+,23-/m1/s1.
What are the key properties of (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one?
(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one has a molecular weight of 458.83 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one is sourced from PubChem (CID 177384754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).