[(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate

C21H26O9 — CID 67963097

IUPAC[(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COC(OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@H]1OC(=O)C(=C)C
InChIInChI=1S/C21H26O9/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/h14-16,21H,1,3,5,7,9H2,2,4,6,8H3/t14?,15-,16+,21?/m1/s1
InChIKeySDPNMRIVODRFHP-WZHMAMEKSA-N
MW422.43 g/mol
LogP1.93
Rot. Bonds8

About [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate

[(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate (PubChem CID 67963097) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
PubChem CID67963097
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name[(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COC(OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@H]1OC(=O)C(=C)C
InChIInChI=1S/C21H26O9/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/h14-16,21H,1,3,5,7,9H2,2,4,6,8H3/t14?,15-,16+,21?/m1/s1
InChIKeySDPNMRIVODRFHP-WZHMAMEKSA-N
XLogP1.93
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate (CID 67963097) is [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1COC(OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@H]1OC(=O)C(=C)C.
What is the InChIKey of [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The InChIKey is SDPNMRIVODRFHP-WZHMAMEKSA-N. The full InChI is InChI=1S/C21H26O9/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/h14-16,21H,1,3,5,7,9H2,2,4,6,8H3/t14?,15-,16+,21?/m1/s1.
What are the key properties of [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
[(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate has a molecular weight of 422.43 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 67963097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).