[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate

C14H18O7 — CID 10236484

IUPAC[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(=O)C(=C)C)[C@@H]1O
InChIInChI=1S/C14H18O7/c1-6(2)12(16)20-10-8-5-18-14(19-8)11(9(10)15)21-13(17)7(3)4/h8-11,14-15H,1,3,5H2,2,4H3/t8-,9+,10-,11-,14-/m1/s1
InChIKeyMONAPJKOVRWGKE-AYDOGRCQSA-N
MW298.29 g/mol
LogP0.08
Rot. Bonds4

About [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate

[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate (PubChem CID 10236484) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate
PubChem CID10236484
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(=O)C(=C)C)[C@@H]1O
InChIInChI=1S/C14H18O7/c1-6(2)12(16)20-10-8-5-18-14(19-8)11(9(10)15)21-13(17)7(3)4/h8-11,14-15H,1,3,5H2,2,4H3/t8-,9+,10-,11-,14-/m1/s1
InChIKeyMONAPJKOVRWGKE-AYDOGRCQSA-N
XLogP0.08
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
[(1R,2R,3S,4R,5R)-3,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14865255
4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl 2-methylprop-2-enoate
CID 58785742
2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 176657865
methyl 2-methylprop-2-enoate;oxiran-2-ol
CID 174515901
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
1,3-dioxolan-4-yl 2-methylprop-2-enoate
CID 118057422
(5,6-dimethyl-1,4-dioxan-2-yl) 2-methylprop-2-enoate
CID 58183676
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
[(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
CID 22826610

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate (CID 10236484) is [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(=O)C(=C)C)[C@@H]1O.
What is the InChIKey of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate?
The InChIKey is MONAPJKOVRWGKE-AYDOGRCQSA-N. The full InChI is InChI=1S/C14H18O7/c1-6(2)12(16)20-10-8-5-18-14(19-8)11(9(10)15)21-13(17)7(3)4/h8-11,14-15H,1,3,5H2,2,4H3/t8-,9+,10-,11-,14-/m1/s1.
What are the key properties of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate?
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate has a molecular weight of 298.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 10236484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).