(1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C17H22O3 — CID 11323313

IUPAC(1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCC[C@@]12CCC[C@@H]1[C@H](COCc1ccccc1)OC2=O
InChIInChI=1S/C17H22O3/c1-2-17-10-6-9-14(17)15(20-16(17)18)12-19-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-,15+,17-/m1/s1
InChIKeyGHAIAORBMGZQNC-HLLBOEOZSA-N
MW274.36 g/mol
LogP3.33
Rot. Bonds5

About (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 11323313) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID11323313
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCC[C@@]12CCC[C@@H]1[C@H](COCc1ccccc1)OC2=O
InChIInChI=1S/C17H22O3/c1-2-17-10-6-9-14(17)15(20-16(17)18)12-19-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-,15+,17-/m1/s1
InChIKeyGHAIAORBMGZQNC-HLLBOEOZSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 11323313) is (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is CC[C@@]12CCC[C@@H]1[C@H](COCc1ccccc1)OC2=O.
What is the InChIKey of (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is GHAIAORBMGZQNC-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-17-10-6-9-14(17)15(20-16(17)18)12-19-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-,15+,17-/m1/s1.
What are the key properties of (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 274.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 11323313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).