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

C13H20O5 — CID 58209433

IUPAC[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate
SMILESC=CCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
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/t9-,10-,12-,13-/m1/s1
InChIKeyHQGKKZZRLZXGAX-FPQZTECRSA-N
MW256.30 g/mol
LogP0.80
Rot. Bonds6

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

[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate (PubChem CID 58209433) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate
PubChem CID58209433
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate
SMILESC=CCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
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/t9-,10-,12-,13-/m1/s1
InChIKeyHQGKKZZRLZXGAX-FPQZTECRSA-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'}

Analyze [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate with MolForge

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Related Compounds

Mannide monooleate
CID 6436596
Arlacel A
CID 60161186
Sorbitan, mono-10-undecenoate
CID 44150086
1,4:3,6-Dianhydro-D-glucitol monooleate
CID 6438210
Isosorbide 2-oleate
CID 20839068
Unii-A2SV334fma
CID 66969154
Isosorbide 5-oleate
CID 90411413
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) (Z)-octadec-9-enoate
CID 91412
(2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 130887761
[(3R,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014560
[(3S,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014561
[1,2-Bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyethyl] pent-4-enoate
CID 135015070

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate (CID 58209433) is [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate is C=CCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate?
The InChIKey is HQGKKZZRLZXGAX-FPQZTECRSA-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/t9-,10-,12-,13-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate?
[(3R,3aR,6R,6aR)-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 [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hept-6-enoate is sourced from PubChem (CID 58209433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).