(3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one

C10H14O2 — CID 10986620

IUPAC(3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one
SMILESCC/C=C1/CO[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C10H14O2/c1-2-3-7-6-12-10-5-8(11)4-9(7)10/h3,9-10H,2,4-6H2,1H3/b7-3-/t9-,10-/m0/s1
InChIKeyNSUFZCAVPFMSSL-RAOMVTMMSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one

(3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one (PubChem CID 10986620) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one.

Molecular Properties

Compound Name(3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one
PubChem CID10986620
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one
SMILESCC/C=C1/CO[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C10H14O2/c1-2-3-7-6-12-10-5-8(11)4-9(7)10/h3,9-10H,2,4-6H2,1H3/b7-3-/t9-,10-/m0/s1
InChIKeyNSUFZCAVPFMSSL-RAOMVTMMSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
The IUPAC name of (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one (CID 10986620) is (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one.
What is the SMILES notation for (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
The canonical SMILES for (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one is CC/C=C1/CO[C@H]2CC(=O)C[C@@H]12.
What is the InChIKey of (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
The InChIKey is NSUFZCAVPFMSSL-RAOMVTMMSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-7-6-12-10-5-8(11)4-9(7)10/h3,9-10H,2,4-6H2,1H3/b7-3-/t9-,10-/m0/s1.
What are the key properties of (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
(3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,6aS)-3-propylidene-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one is sourced from PubChem (CID 10986620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).