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

C13H20O5 — CID 67050080

IUPAC(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate
SMILESC=CCCCCC(=O)OC1COC2C(O)COC12
InChIInChI=1S/C13H20O5/c1-2-3-4-5-6-11(15)18-10-8-17-12-9(14)7-16-13(10)12/h2,9-10,12-14H,1,3-8H2
InChIKeyHQGKKZZRLZXGAX-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.80
Rot. Bonds6

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

(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate (PubChem CID 67050080) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate.

Molecular Properties

Compound Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate
PubChem CID67050080
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate
SMILESC=CCCCCC(=O)OC1COC2C(O)COC12
InChIInChI=1S/C13H20O5/c1-2-3-4-5-6-11(15)18-10-8-17-12-9(14)7-16-13(10)12/h2,9-10,12-14H,1,3-8H2
InChIKeyHQGKKZZRLZXGAX-UHFFFAOYSA-N
XLogP0.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.80
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) hept-6-enoate?
The IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate (CID 67050080) is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate.
What is the SMILES notation for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate?
The canonical SMILES for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate is C=CCCCCC(=O)OC1COC2C(O)COC12.
What is the InChIKey of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate?
The InChIKey is HQGKKZZRLZXGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-3-4-5-6-11(15)18-10-8-17-12-9(14)7-16-13(10)12/h2,9-10,12-14H,1,3-8H2.
What are the key properties of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate?
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) hept-6-enoate has a molecular weight of 256.30 g/mol, XLogP of 0.80, 6 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) hept-6-enoate is sourced from PubChem (CID 67050080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).