2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one

C9H12O3 — CID 89021487

IUPAC2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
SMILESCC1C2CC3CC(=O)OC1C3O2
InChIInChI=1S/C9H12O3/c1-4-6-2-5-3-7(10)12-8(4)9(5)11-6/h4-6,8-9H,2-3H2,1H3
InChIKeyLYLQMQPAMIWXHF-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.73
Rot. Bonds

About 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one

2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one (PubChem CID 89021487) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one.

Molecular Properties

Compound Name2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
PubChem CID89021487
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
SMILESCC1C2CC3CC(=O)OC1C3O2
InChIInChI=1S/C9H12O3/c1-4-6-2-5-3-7(10)12-8(4)9(5)11-6/h4-6,8-9H,2-3H2,1H3
InChIKeyLYLQMQPAMIWXHF-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
The IUPAC name of 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one (CID 89021487) is 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one.
What is the SMILES notation for 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
The canonical SMILES for 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one is CC1C2CC3CC(=O)OC1C3O2.
What is the InChIKey of 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
The InChIKey is LYLQMQPAMIWXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-6-2-5-3-7(10)12-8(4)9(5)11-6/h4-6,8-9H,2-3H2,1H3.
What are the key properties of 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one has a molecular weight of 168.19 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one is sourced from PubChem (CID 89021487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).