(E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid

C10H12O7 — CID 122693426

IUPAC(E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H12O7/c11-5-3-15-10-6(4-16-9(5)10)17-8(14)2-1-7(12)13/h1-2,5-6,9-11H,3-4H2,(H,12,13)/b2-1+/t5-,6-,9-,10-/m1/s1
InChIKeyNDFRYXBNJZOPGR-MULJMRDLSA-N
MW244.20 g/mol
LogP-1.30
Rot. Bonds3

About (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 122693426) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID122693426
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name(E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H12O7/c11-5-3-15-10-6(4-16-9(5)10)17-8(14)2-1-7(12)13/h1-2,5-6,9-11H,3-4H2,(H,12,13)/b2-1+/t5-,6-,9-,10-/m1/s1
InChIKeyNDFRYXBNJZOPGR-MULJMRDLSA-N
XLogP-1.30
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 158266402
4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 161009348
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate
CID 122693363
[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2Z)-4-hydroxypenta-2,4-dienoate
CID 122693368
1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] but-2-enedioate
CID 158708961
4-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3R,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-but-2-enedioate
CID 122693388
4-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-but-2-enedioate
CID 122693415
(E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 118404299
(E)-4-[[(3S,3aR,6S,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 118404305
(E)-4-[[(3R,3aR,6R,6aR)-6-[(E)-4-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobut-2-enoic acid
CID 122693390
4-[[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139102
4-[[(3R,6S)-6-[(E)-3-carboxyprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 144610377

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid (CID 122693426) is (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is NDFRYXBNJZOPGR-MULJMRDLSA-N. The full InChI is InChI=1S/C10H12O7/c11-5-3-15-10-6(4-16-9(5)10)17-8(14)2-1-7(12)13/h1-2,5-6,9-11H,3-4H2,(H,12,13)/b2-1+/t5-,6-,9-,10-/m1/s1.
What are the key properties of (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 244.20 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122693426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).