[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate

C9H14O3 — CID 45091109

IUPAC[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC[C@@H](O)[C@@H]1C2
InChIInChI=1S/C9H14O3/c1-5(10)12-9-6-2-3-8(11)7(9)4-6/h6-9,11H,2-4H2,1H3/t6-,7-,8+,9+/m0/s1
InChIKeySUVJUUCLGIOGFL-RBXMUDONSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds1

About [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate

[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate (PubChem CID 45091109) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
PubChem CID45091109
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC[C@@H](O)[C@@H]1C2
InChIInChI=1S/C9H14O3/c1-5(10)12-9-6-2-3-8(11)7(9)4-6/h6-9,11H,2-4H2,1H3/t6-,7-,8+,9+/m0/s1
InChIKeySUVJUUCLGIOGFL-RBXMUDONSA-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

3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
[(1R,2R,4R,5R)-5-hydroxy-2-bicyclo[2.2.2]octanyl] acetate
CID 14900530
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(2S)-bicyclo[3.1.0]hexan-2-ol
CID 145089467
[(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
acetic acid;tricyclo[4.4.0.02,8]decan-3-ol
CID 57368471
[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
CID 71161221
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 12740347

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate?
The IUPAC name of [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate (CID 45091109) is [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate?
The canonical SMILES for [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate is CC(=O)O[C@@H]1[C@H]2CC[C@@H](O)[C@@H]1C2.
What is the InChIKey of [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate?
The InChIKey is SUVJUUCLGIOGFL-RBXMUDONSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(10)12-9-6-2-3-8(11)7(9)4-6/h6-9,11H,2-4H2,1H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate?
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]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 [(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate is sourced from PubChem (CID 45091109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).