4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid

C15H20O9 — CID 118404290

IUPAC4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
SMILESC=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C15H20O9/c1-8(16)2-4-12(19)23-9-6-21-15-10(7-22-14(9)15)24-13(20)5-3-11(17)18/h9-10,14-16H,1-7H2,(H,17,18)/t9-,10-,14+,15+/m0/s1
InChIKeyRULMNKTVWWVJTD-NBLIUIFLSA-N
MW344.32 g/mol
LogP0.32
Rot. Bonds8

About 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid

4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 118404290) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
PubChem CID118404290
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
SMILESC=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C15H20O9/c1-8(16)2-4-12(19)23-9-6-21-15-10(7-22-14(9)15)24-13(20)5-3-11(17)18/h9-10,14-16H,1-7H2,(H,17,18)/t9-,10-,14+,15+/m0/s1
InChIKeyRULMNKTVWWVJTD-NBLIUIFLSA-N
XLogP0.32
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid (CID 118404290) is 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid is C=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is RULMNKTVWWVJTD-NBLIUIFLSA-N. The full InChI is InChI=1S/C15H20O9/c1-8(16)2-4-12(19)23-9-6-21-15-10(7-22-14(9)15)24-13(20)5-3-11(17)18/h9-10,14-16H,1-7H2,(H,17,18)/t9-,10-,14+,15+/m0/s1.
What are the key properties of 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid?
4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 344.32 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aR,6S,6aR)-3-(4-hydroxypent-4-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 118404290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).