(3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C14H13ClO4 — CID 91752686

IUPAC(3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccc(Cl)cc3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H13ClO4/c15-9-4-1-8(2-5-9)3-6-11-10-7-12(16)19-13(10)14(17)18-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1
InChIKeyKHUCHHZOJPQGCA-GVXVVHGQSA-N
MW280.71 g/mol
LogP2.13
Rot. Bonds3

About (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 91752686) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID91752686
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name(3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccc(Cl)cc3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H13ClO4/c15-9-4-1-8(2-5-9)3-6-11-10-7-12(16)19-13(10)14(17)18-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1
InChIKeyKHUCHHZOJPQGCA-GVXVVHGQSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 91752686) is (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is O=C1C[C@H]2[C@H](CCc3ccc(Cl)cc3)OC(=O)[C@H]2O1.
What is the InChIKey of (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is KHUCHHZOJPQGCA-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H13ClO4/c15-9-4-1-8(2-5-9)3-6-11-10-7-12(16)19-13(10)14(17)18-11/h1-2,4-5,10-11,13H,3,6-7H2/t10-,11-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 280.71 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[2-(4-chlorophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 91752686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).