[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate

C9H14O3 — CID 10261524

IUPAC[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2O
InChIInChI=1S/C9H14O3/c1-5(10)12-9-4-6-2-7(9)3-8(6)11/h6-9,11H,2-4H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyHQGKXMRLNOMYJR-HXFLIBJXSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds1

About [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate

[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 10261524) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID10261524
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2O
InChIInChI=1S/C9H14O3/c1-5(10)12-9-4-6-2-7(9)3-8(6)11/h6-9,11H,2-4H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyHQGKXMRLNOMYJR-HXFLIBJXSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,4R,5R)-5-hydroxy-2-bicyclo[2.2.2]octanyl] acetate
CID 14900530
(6-acetyloxy-3,7-dihydroxy-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-yl) acetate
CID 23158088
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 20727695
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate (CID 10261524) is [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2O.
What is the InChIKey of [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is HQGKXMRLNOMYJR-HXFLIBJXSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(10)12-9-4-6-2-7(9)3-8(6)11/h6-9,11H,2-4H2,1H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 170.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 10261524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).