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

C14H16O10 — CID 144610377

IUPAC4-[[(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
SMILESO=C(O)/C=C/C(=O)O[C@H]1COC2C1OC[C@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C14H16O10/c15-9(16)1-3-11(19)23-7-5-21-14-8(6-22-13(7)14)24-12(20)4-2-10(17)18/h1,3,7-8,13-14H,2,4-6H2,(H,15,16)(H,17,18)/b3-1+/t7-,8+,13?,14?/m0/s1
InChIKeyBGGIAPLBZZJGCR-OEPUQFBCSA-N
MW344.27 g/mol
LogP-0.89
Rot. Bonds7

About 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

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 (PubChem CID 144610377) has the molecular formula C14H16O10 and a molecular weight of 344.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID144610377
Molecular FormulaC14H16O10
Molecular Weight344.27 g/mol
Exact Mass344.07
IUPAC Name4-[[(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
SMILESO=C(O)/C=C/C(=O)O[C@H]1COC2C1OC[C@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C14H16O10/c15-9(16)1-3-11(19)23-7-5-21-14-8(6-22-13(7)14)24-12(20)4-2-10(17)18/h1,3,7-8,13-14H,2,4-6H2,(H,15,16)(H,17,18)/b3-1+/t7-,8+,13?,14?/m0/s1
InChIKeyBGGIAPLBZZJGCR-OEPUQFBCSA-N
XLogP-0.89
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)/C=C/C(=O)O[C@H]1COC2C1OC[C@H]2OC(=O)CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is BGGIAPLBZZJGCR-OEPUQFBCSA-N. The full InChI is InChI=1S/C14H16O10/c15-9(16)1-3-11(19)23-7-5-21-14-8(6-22-13(7)14)24-12(20)4-2-10(17)18/h1,3,7-8,13-14H,2,4-6H2,(H,15,16)(H,17,18)/b3-1+/t7-,8+,13?,14?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 344.27 g/mol, XLogP of -0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144610377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).