2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C16H26O5 — CID 167133764

IUPAC2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCC(O)CCOC1C2CC3C1OC(=O)C3C2C(C)(C)O
InChIInChI=1S/C16H26O5/c1-4-8(17)5-6-20-13-10-7-9-11(12(10)16(2,3)19)15(18)21-14(9)13/h8-14,17,19H,4-7H2,1-3H3
InChIKeyQYJZGDOWLHUCQV-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.11
Rot. Bonds6

About 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 167133764) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID167133764
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCC(O)CCOC1C2CC3C1OC(=O)C3C2C(C)(C)O
InChIInChI=1S/C16H26O5/c1-4-8(17)5-6-20-13-10-7-9-11(12(10)16(2,3)19)15(18)21-14(9)13/h8-14,17,19H,4-7H2,1-3H3
InChIKeyQYJZGDOWLHUCQV-UHFFFAOYSA-N
XLogP1.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
CID 163709312
1,1-difluoro-2-hydroxy-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxyethanesulfonic acid
CID 166895802
1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate
CID 162504000
[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate
CID 154560248
[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate
CID 88965603
(2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170089429
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98088942
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 58887118
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 167133764) is 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CCC(O)CCOC1C2CC3C1OC(=O)C3C2C(C)(C)O.
What is the InChIKey of 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is QYJZGDOWLHUCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-8(17)5-6-20-13-10-7-9-11(12(10)16(2,3)19)15(18)21-14(9)13/h8-14,17,19H,4-7H2,1-3H3.
What are the key properties of 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 298.38 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 167133764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).