[(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate

C21H28O9 — CID 146531188

IUPAC[(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1OC[C@@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)C1OC(O)C(=C)C
InChIInChI=1S/C21H28O9/c1-10(2)17(22)27-14-9-26-21(30-20(25)13(7)8)16(29-19(24)12(5)6)15(14)28-18(23)11(3)4/h14-16,19,21,24H,1,3,5,7,9H2,2,4,6,8H3/t14-,15-,16?,19?,21?/m1/s1
InChIKeyQFFJNVIKKLVFMR-IDXUHXKHSA-N
MW424.45 g/mol
LogP1.72
Rot. Bonds9

About [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate

[(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate (PubChem CID 146531188) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
PubChem CID146531188
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1OC[C@@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)C1OC(O)C(=C)C
InChIInChI=1S/C21H28O9/c1-10(2)17(22)27-14-9-26-21(30-20(25)13(7)8)16(29-19(24)12(5)6)15(14)28-18(23)11(3)4/h14-16,19,21,24H,1,3,5,7,9H2,2,4,6,8H3/t14-,15-,16?,19?,21?/m1/s1
InChIKeyQFFJNVIKKLVFMR-IDXUHXKHSA-N
XLogP1.72
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate (CID 146531188) is [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1OC[C@@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)C1OC(O)C(=C)C.
What is the InChIKey of [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The InChIKey is QFFJNVIKKLVFMR-IDXUHXKHSA-N. The full InChI is InChI=1S/C21H28O9/c1-10(2)17(22)27-14-9-26-21(30-20(25)13(7)8)16(29-19(24)12(5)6)15(14)28-18(23)11(3)4/h14-16,19,21,24H,1,3,5,7,9H2,2,4,6,8H3/t14-,15-,16?,19?,21?/m1/s1.
What are the key properties of [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
[(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate has a molecular weight of 424.45 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 146531188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).