[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate

C9H16O3 — CID 130206896

IUPAC[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@H](C)[C@@H]1C
InChIInChI=1S/C9H16O3/c1-5-6(2)9(4-8(5)11)12-7(3)10/h5-6,8-9,11H,4H2,1-3H3/t5-,6+,8+,9-/m1/s1
InChIKeyIPAHKHAOYFJADR-CRYJXSNHSA-N
MW172.22 g/mol
LogP0.95
Rot. Bonds1

About [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate

[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate (PubChem CID 130206896) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
PubChem CID130206896
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@H](C)[C@@H]1C
InChIInChI=1S/C9H16O3/c1-5-6(2)9(4-8(5)11)12-7(3)10/h5-6,8-9,11H,4H2,1-3H3/t5-,6+,8+,9-/m1/s1
InChIKeyIPAHKHAOYFJADR-CRYJXSNHSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate with MolForge

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Related Compounds

(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 10261524
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797
[(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
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate?
The IUPAC name of [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate (CID 130206896) is [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate?
The canonical SMILES for [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate is CC(=O)O[C@@H]1C[C@H](O)[C@H](C)[C@@H]1C.
What is the InChIKey of [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate?
The InChIKey is IPAHKHAOYFJADR-CRYJXSNHSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6(2)9(4-8(5)11)12-7(3)10/h5-6,8-9,11H,4H2,1-3H3/t5-,6+,8+,9-/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate?
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate has a molecular weight of 172.22 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate is sourced from PubChem (CID 130206896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).