(3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C13H20O2 — CID 122450977

IUPAC(3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=C(C)CC1CC[C@H]2CC(=O)O[C@@]12CC
InChIInChI=1S/C13H20O2/c1-4-13-10(7-9(2)3)5-6-11(13)8-12(14)15-13/h10-11H,2,4-8H2,1,3H3/t10?,11-,13-/m0/s1
InChIKeyZBHDBTCWEYPTNQ-KUNJKIHDSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds3

About (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 122450977) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID122450977
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=C(C)CC1CC[C@H]2CC(=O)O[C@@]12CC
InChIInChI=1S/C13H20O2/c1-4-13-10(7-9(2)3)5-6-11(13)8-12(14)15-13/h10-11H,2,4-8H2,1,3H3/t10?,11-,13-/m0/s1
InChIKeyZBHDBTCWEYPTNQ-KUNJKIHDSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
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 (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 122450977) is (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is C=C(C)CC1CC[C@H]2CC(=O)O[C@@]12CC.
What is the InChIKey of (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is ZBHDBTCWEYPTNQ-KUNJKIHDSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-13-10(7-9(2)3)5-6-11(13)8-12(14)15-13/h10-11H,2,4-8H2,1,3H3/t10?,11-,13-/m0/s1.
What are the key properties of (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 122450977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).