6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

C16H20O4 — CID 72820101

IUPAC6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1C2CC(=O)OC(O2)C(C)C1OCc1ccccc1
InChIInChI=1S/C16H20O4/c1-10-13-8-14(17)20-16(19-13)11(2)15(10)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3
InChIKeyLHMOMZNZTWJZHD-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.52
Rot. Bonds3

About 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 72820101) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID72820101
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1C2CC(=O)OC(O2)C(C)C1OCc1ccccc1
InChIInChI=1S/C16H20O4/c1-10-13-8-14(17)20-16(19-13)11(2)15(10)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3
InChIKeyLHMOMZNZTWJZHD-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (CID 72820101) is 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is CC1C2CC(=O)OC(O2)C(C)C1OCc1ccccc1.
What is the InChIKey of 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is LHMOMZNZTWJZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-13-8-14(17)20-16(19-13)11(2)15(10)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3.
What are the key properties of 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 276.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 72820101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).