(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate

C9H12O3 — CID 14344395

IUPAC(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
SMILESCC(=O)OC1C2CC3C(C2O)C31
InChIInChI=1S/C9H12O3/c1-3(10)12-9-5-2-4-6(7(4)9)8(5)11/h4-9,11H,2H2,1H3
InChIKeyVRYCKVTWYORIOR-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.17
Rot. Bonds1

About (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate

(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate (PubChem CID 14344395) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate.

Molecular Properties

Compound Name(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
PubChem CID14344395
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
SMILESCC(=O)OC1C2CC3C(C2O)C31
InChIInChI=1S/C9H12O3/c1-3(10)12-9-5-2-4-6(7(4)9)8(5)11/h4-9,11H,2H2,1H3
InChIKeyVRYCKVTWYORIOR-UHFFFAOYSA-N
XLogP0.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062
[(1R,2R,3R,4S,5R,6R)-5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate
CID 23229913
[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16R,17S,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
CID 98164305
[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
CID 98164306
[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
CID 71161221
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate?
The IUPAC name of (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate (CID 14344395) is (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate.
What is the SMILES notation for (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate?
The canonical SMILES for (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate is CC(=O)OC1C2CC3C(C2O)C31.
What is the InChIKey of (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate?
The InChIKey is VRYCKVTWYORIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3(10)12-9-5-2-4-6(7(4)9)8(5)11/h4-9,11H,2H2,1H3.
What are the key properties of (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate?
(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate has a molecular weight of 168.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate is sourced from PubChem (CID 14344395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).