[(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate

C22H36O6Si — CID 10455046

IUPAC[(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate
SMILESCCCC/C=C/O[Si](OCC[C@@H](C)OC(=O)c1cccoc1=O)(C(C)C)C(C)C
InChIInChI=1S/C22H36O6Si/c1-7-8-9-10-15-26-29(17(2)3,18(4)5)27-16-13-19(6)28-22(24)20-12-11-14-25-21(20)23/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3/b15-10+/t19-/m1/s1
InChIKeyKSMMBAHYVULVQP-JVVYVMHDSA-N
MW424.61 g/mol
LogP5.57
Rot. Bonds13

About [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate

[(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate (PubChem CID 10455046) has the molecular formula C22H36O6Si and a molecular weight of 424.61 g/mol. Its IUPAC name is [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate
PubChem CID10455046
Molecular FormulaC22H36O6Si
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name[(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate
SMILESCCCC/C=C/O[Si](OCC[C@@H](C)OC(=O)c1cccoc1=O)(C(C)C)C(C)C
InChIInChI=1S/C22H36O6Si/c1-7-8-9-10-15-26-29(17(2)3,18(4)5)27-16-13-19(6)28-22(24)20-12-11-14-25-21(20)23/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3/b15-10+/t19-/m1/s1
InChIKeyKSMMBAHYVULVQP-JVVYVMHDSA-N
XLogP5.57
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
The IUPAC name of [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate (CID 10455046) is [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate.
What is the SMILES notation for [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
The canonical SMILES for [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate is CCCC/C=C/O[Si](OCC[C@@H](C)OC(=O)c1cccoc1=O)(C(C)C)C(C)C.
What is the InChIKey of [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
The InChIKey is KSMMBAHYVULVQP-JVVYVMHDSA-N. The full InChI is InChI=1S/C22H36O6Si/c1-7-8-9-10-15-26-29(17(2)3,18(4)5)27-16-13-19(6)28-22(24)20-12-11-14-25-21(20)23/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3/b15-10+/t19-/m1/s1.
What are the key properties of [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
[(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate has a molecular weight of 424.61 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[(E)-hex-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate is sourced from PubChem (CID 10455046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).