[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate

C9H12O2 — CID 853444

IUPAC[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C2C[C@H]3C1[C@@H]3C2
InChIInChI=1S/C9H12O2/c1-4(10)11-9-5-2-6-7(3-5)8(6)9/h5-9H,2-3H2,1H3/t5?,6-,7-,8?,9-/m1/s1
InChIKeyMIEOKFNJNHVJND-NGFBZWSZSA-N
MW152.19 g/mol
LogP1.20
Rot. Bonds1

About [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate

[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate (PubChem CID 853444) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
PubChem CID853444
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C2C[C@H]3C1[C@@H]3C2
InChIInChI=1S/C9H12O2/c1-4(10)11-9-5-2-6-7(3-5)8(6)9/h5-9H,2-3H2,1H3/t5?,6-,7-,8?,9-/m1/s1
InChIKeyMIEOKFNJNHVJND-NGFBZWSZSA-N
XLogP1.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
[(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
3-tricyclo[2.2.1.02,6]heptanyl butanoate
CID 45098565
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
CID 14344395
(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate
CID 14031022
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
CID 91526415
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
The IUPAC name of [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate (CID 853444) is [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate.
What is the SMILES notation for [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
The canonical SMILES for [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate is CC(=O)O[C@@H]1C2C[C@H]3C1[C@@H]3C2.
What is the InChIKey of [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
The InChIKey is MIEOKFNJNHVJND-NGFBZWSZSA-N. The full InChI is InChI=1S/C9H12O2/c1-4(10)11-9-5-2-6-7(3-5)8(6)9/h5-9H,2-3H2,1H3/t5?,6-,7-,8?,9-/m1/s1.
What are the key properties of [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate has a molecular weight of 152.19 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate is sourced from PubChem (CID 853444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).