9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one

C9H12O4 — CID 118874569

IUPAC9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
SMILESCC1C2OC3C(OC2=O)OC1C3C
InChIInChI=1S/C9H12O4/c1-3-5-4(2)7-9(12-5)13-8(10)6(3)11-7/h3-7,9H,1-2H3
InChIKeyBLURPWMWGHWQOJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.31
Rot. Bonds

About 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one

9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one (PubChem CID 118874569) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one.

Molecular Properties

Compound Name9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
PubChem CID118874569
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
SMILESCC1C2OC3C(OC2=O)OC1C3C
InChIInChI=1S/C9H12O4/c1-3-5-4(2)7-9(12-5)13-8(10)6(3)11-7/h3-7,9H,1-2H3
InChIKeyBLURPWMWGHWQOJ-UHFFFAOYSA-N
XLogP0.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The IUPAC name of 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one (CID 118874569) is 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one.
What is the SMILES notation for 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The canonical SMILES for 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one is CC1C2OC3C(OC2=O)OC1C3C.
What is the InChIKey of 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The InChIKey is BLURPWMWGHWQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-5-4(2)7-9(12-5)13-8(10)6(3)11-7/h3-7,9H,1-2H3.
What are the key properties of 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one is sourced from PubChem (CID 118874569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).