(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

C14H22O2 — CID 25223926

IUPAC(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCCCCCC[C@H]1CC2=C(OCCC2)C1=O
InChIInChI=1S/C14H22O2/c1-2-3-4-5-7-11-10-12-8-6-9-16-14(12)13(11)15/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyUXTVEGYFMFUSIW-NSHDSACASA-N
MW222.33 g/mol
LogP3.61
Rot. Bonds5

About (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (PubChem CID 25223926) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
PubChem CID25223926
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCCCCCC[C@H]1CC2=C(OCCC2)C1=O
InChIInChI=1S/C14H22O2/c1-2-3-4-5-7-11-10-12-8-6-9-16-14(12)13(11)15/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyUXTVEGYFMFUSIW-NSHDSACASA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.61
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)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The IUPAC name of (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (CID 25223926) is (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.
What is the SMILES notation for (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The canonical SMILES for (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is CCCCCC[C@H]1CC2=C(OCCC2)C1=O.
What is the InChIKey of (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The InChIKey is UXTVEGYFMFUSIW-NSHDSACASA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-4-5-7-11-10-12-8-6-9-16-14(12)13(11)15/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one has a molecular weight of 222.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is sourced from PubChem (CID 25223926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).