[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate

C11H18O4 — CID 11106722

IUPAC[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@@H](C)[C@@H](O)[C@@H]2C1
InChIInChI=1S/C11H18O4/c1-6-3-10-9(11(6)13)4-8(5-14-10)15-7(2)12/h6,8-11,13H,3-5H2,1-2H3/t6-,8-,9-,10-,11-/m1/s1
InChIKeyTUMAMFPVCOMQOV-NENRSDFPSA-N
MW214.26 g/mol
LogP0.72
Rot. Bonds1

About [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate

[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate (PubChem CID 11106722) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate
PubChem CID11106722
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@@H](C)[C@@H](O)[C@@H]2C1
InChIInChI=1S/C11H18O4/c1-6-3-10-9(11(6)13)4-8(5-14-10)15-7(2)12/h6,8-11,13H,3-5H2,1-2H3/t6-,8-,9-,10-,11-/m1/s1
InChIKeyTUMAMFPVCOMQOV-NENRSDFPSA-N
XLogP0.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate with MolForge

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Related Compounds

[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
[(3R,3aR,5S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] acetate
CID 164917808
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
(1S)-5-methyl-2-oxabicyclo[2.2.0]hexane
CID 177218035
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate
CID 170946949
[(1R,2S,3R,5R)-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 23260988
(2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 74037775
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
CID 174986883
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate?
The IUPAC name of [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate (CID 11106722) is [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate.
What is the SMILES notation for [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate?
The canonical SMILES for [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate is CC(=O)O[C@H]1CO[C@@H]2C[C@@H](C)[C@@H](O)[C@@H]2C1.
What is the InChIKey of [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate?
The InChIKey is TUMAMFPVCOMQOV-NENRSDFPSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-3-10-9(11(6)13)4-8(5-14-10)15-7(2)12/h6,8-11,13H,3-5H2,1-2H3/t6-,8-,9-,10-,11-/m1/s1.
What are the key properties of [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate?
[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate has a molecular weight of 214.26 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate is sourced from PubChem (CID 11106722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).