2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C9H12O4 — CID 15051548

IUPAC2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12CC3C(=O)OC(C1O)C3(C)O2
InChIInChI=1S/C9H12O4/c1-8-3-4-7(11)12-6(5(8)10)9(4,2)13-8/h4-6,10H,3H2,1-2H3
InChIKeyXKEGIEJFOHMEDE-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.16
Rot. Bonds

About 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 15051548) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID15051548
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12CC3C(=O)OC(C1O)C3(C)O2
InChIInChI=1S/C9H12O4/c1-8-3-4-7(11)12-6(5(8)10)9(4,2)13-8/h4-6,10H,3H2,1-2H3
InChIKeyXKEGIEJFOHMEDE-UHFFFAOYSA-N
XLogP-0.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 15051548) is 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is CC12CC3C(=O)OC(C1O)C3(C)O2.
What is the InChIKey of 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is XKEGIEJFOHMEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-8-3-4-7(11)12-6(5(8)10)9(4,2)13-8/h4-6,10H,3H2,1-2H3.
What are the key properties of 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 184.19 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,7-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 15051548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).