[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate

C12H18O3 — CID 163086956

IUPAC[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@@H]12
InChIInChI=1S/C12H18O3/c1-7-4-5-10-8(2)6-14-12(11(7)10)15-9(3)13/h6-7,10-12H,4-5H2,1-3H3/t7-,10-,11-,12+/m1/s1
InChIKeyUVHMHLNMYIOYOX-PUYANOKMSA-N
MW210.27 g/mol
LogP2.47
Rot. Bonds1

About [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate

[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate (PubChem CID 163086956) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
PubChem CID163086956
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@@H]12
InChIInChI=1S/C12H18O3/c1-7-4-5-10-8(2)6-14-12(11(7)10)15-9(3)13/h6-7,10-12H,4-5H2,1-3H3/t7-,10-,11-,12+/m1/s1
InChIKeyUVHMHLNMYIOYOX-PUYANOKMSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate?
The IUPAC name of [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate (CID 163086956) is [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate.
What is the SMILES notation for [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate?
The canonical SMILES for [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate is CC(=O)O[C@@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@@H]12.
What is the InChIKey of [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate?
The InChIKey is UVHMHLNMYIOYOX-PUYANOKMSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-4-5-10-8(2)6-14-12(11(7)10)15-9(3)13/h6-7,10-12H,4-5H2,1-3H3/t7-,10-,11-,12+/m1/s1.
What are the key properties of [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate?
[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate is sourced from PubChem (CID 163086956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).