[9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate

C13H18O5 — CID 58785738

IUPAC[9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC1C2OCC3C2OC1C3C(C)(C)O
InChIInChI=1S/C13H18O5/c1-4-7(14)17-12-10-8(13(2,3)15)6-5-16-11(12)9(6)18-10/h4,6,8-12,15H,1,5H2,2-3H3
InChIKeyLHJCDAJGASLGIA-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.27
Rot. Bonds3

About [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate

[9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate (PubChem CID 58785738) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate
PubChem CID58785738
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC1C2OCC3C2OC1C3C(C)(C)O
InChIInChI=1S/C13H18O5/c1-4-7(14)17-12-10-8(13(2,3)15)6-5-16-11(12)9(6)18-10/h4,6,8-12,15H,1,5H2,2-3H3
InChIKeyLHJCDAJGASLGIA-UHFFFAOYSA-N
XLogP0.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate with MolForge

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Related Compounds

[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58785730
[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58785780
[1-(oxiran-2-yl)-1-[1-(oxiran-2-yl)-1-prop-2-enoyloxyethoxy]ethyl] prop-2-enoate
CID 141266638
(2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate
CID 58785764
9-oxatetracyclo[5.3.1.02,6.08,10]undecan-3-yl prop-2-enoate
CID 59642033
[oxiran-2-yl-di(prop-2-enoyloxy)methyl] prop-2-enoate
CID 88741656
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
tert-butyl prop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174535709
[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate
CID 126578301
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate
CID 146245104
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
CID 101204405

Frequently Asked Questions

What is the IUPAC name of [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate?
The IUPAC name of [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate (CID 58785738) is [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate.
What is the SMILES notation for [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate?
The canonical SMILES for [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate is C=CC(=O)OC1C2OCC3C2OC1C3C(C)(C)O.
What is the InChIKey of [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate?
The InChIKey is LHJCDAJGASLGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-7(14)17-12-10-8(13(2,3)15)6-5-16-11(12)9(6)18-10/h4,6,8-12,15H,1,5H2,2-3H3.
What are the key properties of [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate?
[9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate is sourced from PubChem (CID 58785738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).