(3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C17H16O3S — CID 10447536

IUPAC(3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2OC(Cc3ccccc3)[C@H](c3cccs3)[C@H]2O1
InChIInChI=1S/C17H16O3S/c18-15-10-13-17(20-15)16(14-7-4-8-21-14)12(19-13)9-11-5-2-1-3-6-11/h1-8,12-13,16-17H,9-10H2/t12?,13-,16-,17+/m1/s1
InChIKeyDQIYZWPSLLKXFO-JFOKOBIRSA-N
MW300.38 g/mol
LogP3.16
Rot. Bonds3

About (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 10447536) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID10447536
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2OC(Cc3ccccc3)[C@H](c3cccs3)[C@H]2O1
InChIInChI=1S/C17H16O3S/c18-15-10-13-17(20-15)16(14-7-4-8-21-14)12(19-13)9-11-5-2-1-3-6-11/h1-8,12-13,16-17H,9-10H2/t12?,13-,16-,17+/m1/s1
InChIKeyDQIYZWPSLLKXFO-JFOKOBIRSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10402189
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
(2S,3R)-2-benzyl-3-thiophen-2-yloxirane
CID 134996090
5-benzyl-4-thiophen-2-ylpyrrolidin-2-one
CID 66104822
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
2-benzyl-6-thiophen-2-yl-1,4-dioxane
CID 91313450
(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one
CID 44605290
(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11276286
(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one
CID 42624509
(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434851

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 10447536) is (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1C[C@H]2OC(Cc3ccccc3)[C@H](c3cccs3)[C@H]2O1.
What is the InChIKey of (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is DQIYZWPSLLKXFO-JFOKOBIRSA-N. The full InChI is InChI=1S/C17H16O3S/c18-15-10-13-17(20-15)16(14-7-4-8-21-14)12(19-13)9-11-5-2-1-3-6-11/h1-8,12-13,16-17H,9-10H2/t12?,13-,16-,17+/m1/s1.
What are the key properties of (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 300.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 10447536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).