(3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan

C12H20O2 — CID 10797957

IUPAC(3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan
SMILESCCCCCCC1C[C@H]2C=CO[C@H]2O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-11-9-10-7-8-13-12(10)14-11/h7-8,10-12H,2-6,9H2,1H3/t10-,11?,12+/m1/s1
InChIKeyHJQLXPVYELWZPL-LWALXPGCSA-N
MW196.29 g/mol
LogP3.23
Rot. Bonds5

About (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan

(3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan (PubChem CID 10797957) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan.

Molecular Properties

Compound Name(3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan
PubChem CID10797957
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan
SMILESCCCCCCC1C[C@H]2C=CO[C@H]2O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-11-9-10-7-8-13-12(10)14-11/h7-8,10-12H,2-6,9H2,1H3/t10-,11?,12+/m1/s1
InChIKeyHJQLXPVYELWZPL-LWALXPGCSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan?
The IUPAC name of (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan (CID 10797957) is (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan.
What is the SMILES notation for (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan?
The canonical SMILES for (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan is CCCCCCC1C[C@H]2C=CO[C@H]2O1.
What is the InChIKey of (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan?
The InChIKey is HJQLXPVYELWZPL-LWALXPGCSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-6-11-9-10-7-8-13-12(10)14-11/h7-8,10-12H,2-6,9H2,1H3/t10-,11?,12+/m1/s1.
What are the key properties of (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan?
(3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan has a molecular weight of 196.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-hexyl-3a,4,5,6a-tetrahydrofuro[2,3-b]furan is sourced from PubChem (CID 10797957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).