(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate

C12H18O5 — CID 67346753

IUPAC(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate
SMILESC=CCCCC(=O)OC1COC2C(O)COC12
InChIInChI=1S/C12H18O5/c1-2-3-4-5-10(14)17-9-7-16-11-8(13)6-15-12(9)11/h2,8-9,11-13H,1,3-7H2
InChIKeyDZALPUURJGQZKG-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.41
Rot. Bonds5

About (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate

(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate (PubChem CID 67346753) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate.

Molecular Properties

Compound Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate
PubChem CID67346753
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate
SMILESC=CCCCC(=O)OC1COC2C(O)COC12
InChIInChI=1S/C12H18O5/c1-2-3-4-5-10(14)17-9-7-16-11-8(13)6-15-12(9)11/h2,8-9,11-13H,1,3-7H2
InChIKeyDZALPUURJGQZKG-UHFFFAOYSA-N
XLogP0.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate?
The IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate (CID 67346753) is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate.
What is the SMILES notation for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate?
The canonical SMILES for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate is C=CCCCC(=O)OC1COC2C(O)COC12.
What is the InChIKey of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate?
The InChIKey is DZALPUURJGQZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-3-4-5-10(14)17-9-7-16-11-8(13)6-15-12(9)11/h2,8-9,11-13H,1,3-7H2.
What are the key properties of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate?
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate has a molecular weight of 242.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hex-5-enoate is sourced from PubChem (CID 67346753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).