(3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C12H20O2 — CID 18392866

IUPAC(3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCCC[C@@]12CCC[C@@H]1CC(=O)O2
InChIInChI=1S/C12H20O2/c1-2-3-4-7-12-8-5-6-10(12)9-11(13)14-12/h10H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeyBALJLHYMFIJCFF-ZYHUDNBSSA-N
MW196.29 g/mol
LogP3.05
Rot. Bonds4

About (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 18392866) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID18392866
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCCC[C@@]12CCC[C@@H]1CC(=O)O2
InChIInChI=1S/C12H20O2/c1-2-3-4-7-12-8-5-6-10(12)9-11(13)14-12/h10H,2-9H2,1H3/t10-,12-/m1/s1
InChIKeyBALJLHYMFIJCFF-ZYHUDNBSSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 18392866) is (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCCC[C@@]12CCC[C@@H]1CC(=O)O2.
What is the InChIKey of (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is BALJLHYMFIJCFF-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-7-12-8-5-6-10(12)9-11(13)14-12/h10H,2-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 18392866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).