(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C14H14O4S — CID 11108654

IUPAC(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](C=C[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H14O4S/c15-14-8-12-10(6-7-13(12)18-14)9-19(16,17)11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2/t10-,12+,13-/m0/s1
InChIKeyWLMMZRZAHHDORA-UHTWSYAYSA-N
MW278.33 g/mol
LogP1.58
Rot. Bonds3

About (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 11108654) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID11108654
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](C=C[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H14O4S/c15-14-8-12-10(6-7-13(12)18-14)9-19(16,17)11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2/t10-,12+,13-/m0/s1
InChIKeyWLMMZRZAHHDORA-UHTWSYAYSA-N
XLogP1.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
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,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 11108654) is (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](C=C[C@H]2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is WLMMZRZAHHDORA-UHTWSYAYSA-N. The full InChI is InChI=1S/C14H14O4S/c15-14-8-12-10(6-7-13(12)18-14)9-19(16,17)11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2/t10-,12+,13-/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 278.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11108654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).