[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate

C14H22O8 — CID 44607804

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C(=C)C
InChIInChI=1S/C14H22O8/c1-7(2)13(19)21-5-9(15)11(17)12(18)10(16)6-22-14(20)8(3)4/h9-12,15-18H,1,3,5-6H2,2,4H3/t9-,10+,11-,12-/m1/s1
InChIKeyHUYJZRWNSOUPDP-WRWGMCAJSA-N
MW318.32 g/mol
LogP-1.33
Rot. Bonds9

About [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate

[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate (PubChem CID 44607804) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
PubChem CID44607804
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C(=C)C
InChIInChI=1S/C14H22O8/c1-7(2)13(19)21-5-9(15)11(17)12(18)10(16)6-22-14(20)8(3)4/h9-12,15-18H,1,3,5-6H2,2,4H3/t9-,10+,11-,12-/m1/s1
InChIKeyHUYJZRWNSOUPDP-WRWGMCAJSA-N
XLogP-1.33
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate (CID 44607804) is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C(=C)C.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
The InChIKey is HUYJZRWNSOUPDP-WRWGMCAJSA-N. The full InChI is InChI=1S/C14H22O8/c1-7(2)13(19)21-5-9(15)11(17)12(18)10(16)6-22-14(20)8(3)4/h9-12,15-18H,1,3,5-6H2,2,4H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate has a molecular weight of 318.32 g/mol, XLogP of -1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 44607804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).