(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C23H26F2O4S — CID 67000394

IUPAC(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1C[C@@H]2[C@@H](C=CC(F)(F)c3cc4ccccc4s3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C23H26F2O4S/c24-23(25,20-11-14-5-1-2-6-19(14)30-20)9-8-15-16-12-21(26)28-18(16)13-17(15)29-22-7-3-4-10-27-22/h1-2,5-6,8-9,11,15-18,21-22,26H,3-4,7,10,12-13H2/t15-,16-,17-,18+,21?,22?/m1/s1
InChIKeyZZDYFLARJVOLCF-ULLINVQZSA-N
MW436.52 g/mol
LogP5.20
Rot. Bonds5

About (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 67000394) has the molecular formula C23H26F2O4S and a molecular weight of 436.52 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID67000394
Molecular FormulaC23H26F2O4S
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1C[C@@H]2[C@@H](C=CC(F)(F)c3cc4ccccc4s3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C23H26F2O4S/c24-23(25,20-11-14-5-1-2-6-19(14)30-20)9-8-15-16-12-21(26)28-18(16)13-17(15)29-22-7-3-4-10-27-22/h1-2,5-6,8-9,11,15-18,21-22,26H,3-4,7,10,12-13H2/t15-,16-,17-,18+,21?,22?/m1/s1
InChIKeyZZDYFLARJVOLCF-ULLINVQZSA-N
XLogP5.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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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-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 67000394) is (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is OC1C[C@@H]2[C@@H](C=CC(F)(F)c3cc4ccccc4s3)[C@H](OC3CCCCO3)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-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is ZZDYFLARJVOLCF-ULLINVQZSA-N. The full InChI is InChI=1S/C23H26F2O4S/c24-23(25,20-11-14-5-1-2-6-19(14)30-20)9-8-15-16-12-21(26)28-18(16)13-17(15)29-22-7-3-4-10-27-22/h1-2,5-6,8-9,11,15-18,21-22,26H,3-4,7,10,12-13H2/t15-,16-,17-,18+,21?,22?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 436.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 67000394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).