(3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one

C12H20O2 — CID 15372022

IUPAC(3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCC[C@]1(C)CC(C)(C)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C12H20O2/c1-5-12(4)7-11(2,3)10-8(12)6-9(13)14-10/h8,10H,5-7H2,1-4H3/t8-,10+,12+/m0/s1
InChIKeyICVWOACAXXQULY-MKPLZMMCSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds1

About (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one

(3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 15372022) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID15372022
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCC[C@]1(C)CC(C)(C)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C12H20O2/c1-5-12(4)7-11(2,3)10-8(12)6-9(13)14-10/h8,10H,5-7H2,1-4H3/t8-,10+,12+/m0/s1
InChIKeyICVWOACAXXQULY-MKPLZMMCSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one (CID 15372022) is (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one is CC[C@]1(C)CC(C)(C)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is ICVWOACAXXQULY-MKPLZMMCSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-12(4)7-11(2,3)10-8(12)6-9(13)14-10/h8,10H,5-7H2,1-4H3/t8-,10+,12+/m0/s1.
What are the key properties of (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-ethyl-4,6,6-trimethyl-3,3a,5,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 15372022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).