(3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C17H16O2S — CID 59915087

IUPAC(3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2csc3ccccc23)C1
InChIInChI=1S/C17H16O2S/c1-11-6-13-9-19-16(18)17(13,7-11)8-12-10-20-15-5-3-2-4-14(12)15/h2-5,10,13H,1,6-9H2/t13-,17+/m1/s1
InChIKeyWPGJNXRJBXBNRB-DYVFJYSZSA-N
MW284.38 g/mol
LogP3.95
Rot. Bonds2

About (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

(3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 59915087) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID59915087
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2csc3ccccc23)C1
InChIInChI=1S/C17H16O2S/c1-11-6-13-9-19-16(18)17(13,7-11)8-12-10-20-15-5-3-2-4-14(12)15/h2-5,10,13H,1,6-9H2/t13-,17+/m1/s1
InChIKeyWPGJNXRJBXBNRB-DYVFJYSZSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 59915087) is (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1C[C@@H]2COC(=O)[C@]2(Cc2csc3ccccc23)C1.
What is the InChIKey of (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is WPGJNXRJBXBNRB-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H16O2S/c1-11-6-13-9-19-16(18)17(13,7-11)8-12-10-20-15-5-3-2-4-14(12)15/h2-5,10,13H,1,6-9H2/t13-,17+/m1/s1.
What are the key properties of (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
(3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 284.38 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 59915087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).