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

C18H24O12 — CID 140582376

IUPAC[(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@](O)(OC(=O)C(=C)C)[C@]1(O)OC(=O)C(=C)C
InChIInChI=1S/C18H24O12/c1-8(2)13(21)28-16(24)12(20)11(7-19)27-18(26,30-15(23)10(5)6)17(16,25)29-14(22)9(3)4/h11-12,19-20,24-26H,1,3,5,7H2,2,4,6H3/t11-,12-,16-,17+,18+/m1/s1
InChIKeyBPLHIIMPXFXHNF-LZSAZEBISA-N
MW432.38 g/mol
LogP-1.88
Rot. Bonds7

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

[(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate (PubChem CID 140582376) has the molecular formula C18H24O12 and a molecular weight of 432.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
PubChem CID140582376
Molecular FormulaC18H24O12
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Name[(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@](O)(OC(=O)C(=C)C)[C@]1(O)OC(=O)C(=C)C
InChIInChI=1S/C18H24O12/c1-8(2)13(21)28-16(24)12(20)11(7-19)27-18(26,30-15(23)10(5)6)17(16,25)29-14(22)9(3)4/h11-12,19-20,24-26H,1,3,5,7H2,2,4,6H3/t11-,12-,16-,17+,18+/m1/s1
InChIKeyBPLHIIMPXFXHNF-LZSAZEBISA-N
XLogP-1.88
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate (CID 140582376) is [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@](O)(OC(=O)C(=C)C)[C@]1(O)OC(=O)C(=C)C.
What is the InChIKey of [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
The InChIKey is BPLHIIMPXFXHNF-LZSAZEBISA-N. The full InChI is InChI=1S/C18H24O12/c1-8(2)13(21)28-16(24)12(20)11(7-19)27-18(26,30-15(23)10(5)6)17(16,25)29-14(22)9(3)4/h11-12,19-20,24-26H,1,3,5,7H2,2,4,6H3/t11-,12-,16-,17+,18+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate?
[(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate has a molecular weight of 432.38 g/mol, XLogP of -1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140582376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).