(3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

C13H22O4 — CID 16664774

IUPAC(3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-10-9-8-11(14)17-12(9)13(15)16-10/h9-10,12-13,15H,2-8H2,1H3/t9-,10-,12-,13-/m1/s1
InChIKeyZLEPBFUZYRBMLU-FPQZTECRSA-N
MW242.31 g/mol
LogP2.00
Rot. Bonds6

About (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

(3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (PubChem CID 16664774) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
PubChem CID16664774
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-10-9-8-11(14)17-12(9)13(15)16-10/h9-10,12-13,15H,2-8H2,1H3/t9-,10-,12-,13-/m1/s1
InChIKeyZLEPBFUZYRBMLU-FPQZTECRSA-N
XLogP2.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
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 (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The IUPAC name of (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (CID 16664774) is (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.
What is the SMILES notation for (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The canonical SMILES for (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is CCCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The InChIKey is ZLEPBFUZYRBMLU-FPQZTECRSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-6-7-10-9-8-11(14)17-12(9)13(15)16-10/h9-10,12-13,15H,2-8H2,1H3/t9-,10-,12-,13-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
(3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-4-heptyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is sourced from PubChem (CID 16664774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).