(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C17H15ClO2S — CID 59915100

IUPAC(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2cc3cccc(Cl)c3s2)C1
InChIInChI=1S/C17H15ClO2S/c1-10-5-12-9-20-16(19)17(12,7-10)8-13-6-11-3-2-4-14(18)15(11)21-13/h2-4,6,12H,1,5,7-9H2/t12-,17+/m1/s1
InChIKeyVPLYYMSQSVIURS-PXAZEXFGSA-N
MW318.82 g/mol
LogP4.61
Rot. Bonds2

About (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 59915100) has the molecular formula C17H15ClO2S and a molecular weight of 318.82 g/mol. Its IUPAC name is (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID59915100
Molecular FormulaC17H15ClO2S
Molecular Weight318.82 g/mol
Exact Mass318.05
IUPAC Name(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2cc3cccc(Cl)c3s2)C1
InChIInChI=1S/C17H15ClO2S/c1-10-5-12-9-20-16(19)17(12,7-10)8-13-6-11-3-2-4-14(18)15(11)21-13/h2-4,6,12H,1,5,7-9H2/t12-,17+/m1/s1
InChIKeyVPLYYMSQSVIURS-PXAZEXFGSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 54.61
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-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 59915100) is (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1C[C@@H]2COC(=O)[C@]2(Cc2cc3cccc(Cl)c3s2)C1.
What is the InChIKey of (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is VPLYYMSQSVIURS-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H15ClO2S/c1-10-5-12-9-20-16(19)17(12,7-10)8-13-6-11-3-2-4-14(18)15(11)21-13/h2-4,6,12H,1,5,7-9H2/t12-,17+/m1/s1.
What are the key properties of (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 318.82 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 59915100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).