(6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C18H22O2 — CID 10754528

IUPAC(6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCCCCC1=C2COC[C@H]2[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C18H22O2/c1-2-3-5-10-14-15-11-20-12-16(15)17(18(14)19)13-8-6-4-7-9-13/h4,6-9,16-17H,2-3,5,10-12H2,1H3/t16-,17-/m1/s1
InChIKeyUZFGHMXDRJQDJE-IAGOWNOFSA-N
MW270.37 g/mol
LogP3.88
Rot. Bonds5

About (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 10754528) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID10754528
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCCCCC1=C2COC[C@H]2[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C18H22O2/c1-2-3-5-10-14-15-11-20-12-16(15)17(18(14)19)13-8-6-4-7-9-13/h4,6-9,16-17H,2-3,5,10-12H2,1H3/t16-,17-/m1/s1
InChIKeyUZFGHMXDRJQDJE-IAGOWNOFSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.88
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 (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 10754528) is (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is CCCCCC1=C2COC[C@H]2[C@@H](c2ccccc2)C1=O.
What is the InChIKey of (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is UZFGHMXDRJQDJE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-5-10-14-15-11-20-12-16(15)17(18(14)19)13-8-6-4-7-9-13/h4,6-9,16-17H,2-3,5,10-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 270.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 10754528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).