(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C12H18O2 — CID 89125087

IUPAC(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCCC1C2C(=O)OC3C2C[C@@H]1C3C
InChIInChI=1S/C12H18O2/c1-3-4-7-8-5-9-10(7)12(13)14-11(9)6(8)2/h6-11H,3-5H2,1-2H3/t6?,7?,8-,9?,10?,11?/m1/s1
InChIKeyPPWWUXGCQIUIGG-ICELGVTBSA-N
MW194.27 g/mol
LogP2.23
Rot. Bonds2

About (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 89125087) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID89125087
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCCC1C2C(=O)OC3C2C[C@@H]1C3C
InChIInChI=1S/C12H18O2/c1-3-4-7-8-5-9-10(7)12(13)14-11(9)6(8)2/h6-11H,3-5H2,1-2H3/t6?,7?,8-,9?,10?,11?/m1/s1
InChIKeyPPWWUXGCQIUIGG-ICELGVTBSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 89125087) is (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CCCC1C2C(=O)OC3C2C[C@@H]1C3C.
What is the InChIKey of (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is PPWWUXGCQIUIGG-ICELGVTBSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-7-8-5-9-10(7)12(13)14-11(9)6(8)2/h6-11H,3-5H2,1-2H3/t6?,7?,8-,9?,10?,11?/m1/s1.
What are the key properties of (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 89125087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).