(E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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

C21H24O12 — CID 122693381

IUPAC(E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O
InChIInChI=1S/C21H24O12/c1-10-6-27-19-11(7-28-18(10)19)31-16(25)4-5-17(26)33-13-9-30-20-12(8-29-21(13)20)32-15(24)3-2-14(22)23/h2-5,10-13,18-21H,6-9H2,1H3,(H,22,23)/b3-2+,5-4+/t10-,11+,12+,13-,18+,19+,20+,21+/m0/s1
InChIKeyVPUDXHONCIWESY-PODJKUSNSA-N
MW468.41 g/mol
LogP-0.85
Rot. Bonds7

About (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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

(E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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 (PubChem CID 122693381) has the molecular formula C21H24O12 and a molecular weight of 468.41 g/mol. Its IUPAC name is (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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.

Molecular Properties

Compound Name(E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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
PubChem CID122693381
Molecular FormulaC21H24O12
Molecular Weight468.41 g/mol
Exact Mass468.13
IUPAC Name(E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O
InChIInChI=1S/C21H24O12/c1-10-6-27-19-11(7-28-18(10)19)31-16(25)4-5-17(26)33-13-9-30-20-12(8-29-21(13)20)32-15(24)3-2-14(22)23/h2-5,10-13,18-21H,6-9H2,1H3,(H,22,23)/b3-2+,5-4+/t10-,11+,12+,13-,18+,19+,20+,21+/m0/s1
InChIKeyVPUDXHONCIWESY-PODJKUSNSA-N
XLogP-0.85
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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?
The IUPAC name of (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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 122693381) is (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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.
What is the SMILES notation for (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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?
The canonical SMILES for (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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 is C[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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?
The InChIKey is VPUDXHONCIWESY-PODJKUSNSA-N. The full InChI is InChI=1S/C21H24O12/c1-10-6-27-19-11(7-28-18(10)19)31-16(25)4-5-17(26)33-13-9-30-20-12(8-29-21(13)20)32-15(24)3-2-14(22)23/h2-5,10-13,18-21H,6-9H2,1H3,(H,22,23)/b3-2+,5-4+/t10-,11+,12+,13-,18+,19+,20+,21+/m0/s1.
What are the key properties of (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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?
(E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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 has a molecular weight of 468.41 g/mol, XLogP of -0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3R,3aR,6S,6aR)-6-[(E)-4-[[(3S,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 is sourced from PubChem (CID 122693381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).