(3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate

C12H18O5 — CID 130346263

IUPAC(3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC(C)(O)OC1C(C)O2
InChIInChI=1S/C12H18O5/c1-6(2)11(13)16-10-8-5-12(4,14)17-9(10)7(3)15-8/h7-10,14H,1,5H2,2-4H3
InChIKeyOANBKXBMUQWGMW-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.76
Rot. Bonds2

About (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate

(3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate (PubChem CID 130346263) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
PubChem CID130346263
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC(C)(O)OC1C(C)O2
InChIInChI=1S/C12H18O5/c1-6(2)11(13)16-10-8-5-12(4,14)17-9(10)7(3)15-8/h7-10,14H,1,5H2,2-4H3
InChIKeyOANBKXBMUQWGMW-UHFFFAOYSA-N
XLogP0.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate (CID 130346263) is (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC(C)(O)OC1C(C)O2.
What is the InChIKey of (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
The InChIKey is OANBKXBMUQWGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-6(2)11(13)16-10-8-5-12(4,14)17-9(10)7(3)15-8/h7-10,14H,1,5H2,2-4H3.
What are the key properties of (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate?
(3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 130346263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).