(3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione

C21H28O4 — CID 10450199

IUPAC(3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@H](Cc3ccccc3)[C@H]12
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-10-13-17-18-16(14-15-11-8-7-9-12-15)20(22)25-19(18)21(23)24-17/h7-9,11-12,16-19H,2-6,10,13-14H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKeyZDEBQCRSXOJQKP-NCXUSEDFSA-N
MW344.45 g/mol
LogP4.06
Rot. Bonds9

About (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione

(3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione (PubChem CID 10450199) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione
PubChem CID10450199
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@H](Cc3ccccc3)[C@H]12
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-10-13-17-18-16(14-15-11-8-7-9-12-15)20(22)25-19(18)21(23)24-17/h7-9,11-12,16-19H,2-6,10,13-14H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKeyZDEBQCRSXOJQKP-NCXUSEDFSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione?
The IUPAC name of (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione (CID 10450199) is (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione?
The canonical SMILES for (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione is CCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@H](Cc3ccccc3)[C@H]12.
What is the InChIKey of (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione?
The InChIKey is ZDEBQCRSXOJQKP-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-3-4-5-6-10-13-17-18-16(14-15-11-8-7-9-12-15)20(22)25-19(18)21(23)24-17/h7-9,11-12,16-19H,2-6,10,13-14H2,1H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione?
(3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione has a molecular weight of 344.45 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione is sourced from PubChem (CID 10450199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).