(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H16F2O3S — CID 67000828

IUPAC(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](C=CC(F)(F)c3cc4ccccc4s3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H16F2O3S/c19-18(20,16-7-10-3-1-2-4-15(10)24-16)6-5-11-12-8-17(22)23-14(12)9-13(11)21/h1-7,11-14,21H,8-9H2/t11-,12-,13-,14+/m1/s1
InChIKeyAOANZOUJCZSACF-SYQHCUMBSA-N
MW350.39 g/mol
LogP3.86
Rot. Bonds3

About (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67000828) has the molecular formula C18H16F2O3S and a molecular weight of 350.39 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67000828
Molecular FormulaC18H16F2O3S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](C=CC(F)(F)c3cc4ccccc4s3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H16F2O3S/c19-18(20,16-7-10-3-1-2-4-15(10)24-16)6-5-11-12-8-17(22)23-14(12)9-13(11)21/h1-7,11-14,21H,8-9H2/t11-,12-,13-,14+/m1/s1
InChIKeyAOANZOUJCZSACF-SYQHCUMBSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67000828) is (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](C=CC(F)(F)c3cc4ccccc4s3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is AOANZOUJCZSACF-SYQHCUMBSA-N. The full InChI is InChI=1S/C18H16F2O3S/c19-18(20,16-7-10-3-1-2-4-15(10)24-16)6-5-11-12-8-17(22)23-14(12)9-13(11)21/h1-7,11-14,21H,8-9H2/t11-,12-,13-,14+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 350.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67000828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).