(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

C26H48O4Si — CID 10599755

IUPAC(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC=C(C)C
InChIInChI=1S/C26H48O4Si/c1-12-21-15-16-24(27)29-23(21)17-22(30-31(10,11)26(6,7)8)20(5)25(28-9)19(4)14-13-18(2)3/h13,15-16,19-23,25H,12,14,17H2,1-11H3/t19-,20-,21+,22+,23+,25+/m0/s1
InChIKeyCXFBMLCZQAUAKT-JSBYLQNGSA-N
MW452.75 g/mol
LogP6.92
Rot. Bonds11

About (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 10599755) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID10599755
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC=C(C)C
InChIInChI=1S/C26H48O4Si/c1-12-21-15-16-24(27)29-23(21)17-22(30-31(10,11)26(6,7)8)20(5)25(28-9)19(4)14-13-18(2)3/h13,15-16,19-23,25H,12,14,17H2,1-11H3/t19-,20-,21+,22+,23+,25+/m0/s1
InChIKeyCXFBMLCZQAUAKT-JSBYLQNGSA-N
XLogP6.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.92
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 (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (CID 10599755) is (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is CC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC=C(C)C.
What is the InChIKey of (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is CXFBMLCZQAUAKT-JSBYLQNGSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-12-21-15-16-24(27)29-23(21)17-22(30-31(10,11)26(6,7)8)20(5)25(28-9)19(4)14-13-18(2)3/h13,15-16,19-23,25H,12,14,17H2,1-11H3/t19-,20-,21+,22+,23+,25+/m0/s1.
What are the key properties of (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 452.75 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10599755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).