(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one

C25H44O4Si — CID 134957305

IUPAC(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one
SMILESC=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](O)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4Si/c1-10-18(2)14-15-23(29-30(8,9)25(5,6)7)16-21-12-11-13-22(28-21)17-24(27)19(3)20(4)26/h10-12,14,19,21-24,27H,1,13,15-17H2,2-9H3/b18-14+/t19-,21-,22-,23-,24-/m0/s1
InChIKeyIBORYVYZRAHBCU-QTDQUAHTSA-N
MW436.71 g/mol
LogP5.98
Rot. Bonds11

About (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one

(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one (PubChem CID 134957305) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one
PubChem CID134957305
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one
SMILESC=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](O)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4Si/c1-10-18(2)14-15-23(29-30(8,9)25(5,6)7)16-21-12-11-13-22(28-21)17-24(27)19(3)20(4)26/h10-12,14,19,21-24,27H,1,13,15-17H2,2-9H3/b18-14+/t19-,21-,22-,23-,24-/m0/s1
InChIKeyIBORYVYZRAHBCU-QTDQUAHTSA-N
XLogP5.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one?
The IUPAC name of (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one (CID 134957305) is (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one?
The canonical SMILES for (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one is C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](O)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one?
The InChIKey is IBORYVYZRAHBCU-QTDQUAHTSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-10-18(2)14-15-23(29-30(8,9)25(5,6)7)16-21-12-11-13-22(28-21)17-24(27)19(3)20(4)26/h10-12,14,19,21-24,27H,1,13,15-17H2,2-9H3/b18-14+/t19-,21-,22-,23-,24-/m0/s1.
What are the key properties of (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one?
(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one has a molecular weight of 436.71 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 134957305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).