(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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Related Compounds

9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58887285
(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one
CID 146557622
(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11878110
2-(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-methylprop-2-enoate
CID 58887182
6-propylbicyclo[3.1.0]hexan-2-one
CID 69061464
3-methyl-2,4-dipropylbicyclo[3.1.0]hexane
CID 21354381
chloro-[(1S,2S,3S,6S,7R,9S)-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]mercury
CID 23270323
(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98723623
6-propylbicyclo[3.1.0]hexan-3-one
CID 72536529
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
(1-propan-2-ylcyclohexyl) 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 169076978
8-methyl-9-propyltricyclo[5.2.1.02,6]dec-3-ene
CID 59861025

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).