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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate

C21H26O12 — CID 162180754

IUPAC1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate
SMILESCC(=O)C=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C21H26O12/c1-10(22)2-3-15(24)32-13-8-29-21-14(9-30-20(13)21)33-17(26)5-4-16(25)31-12-7-28-18-11(23)6-27-19(12)18/h2-3,11-14,18-21,23H,4-9H2,1H3/t11-,12+,13+,14-,18-,19-,20-,21-/m1/s1
InChIKeyBULCDKASRVNKKH-OGCVYIQYSA-N
MW470.43 g/mol
LogP-1.40
Rot. Bonds8

About 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate

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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate (PubChem CID 162180754) has the molecular formula C21H26O12 and a molecular weight of 470.43 g/mol. Its IUPAC name is 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate.

Molecular Properties

Compound Name1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate
PubChem CID162180754
Molecular FormulaC21H26O12
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate
SMILESCC(=O)C=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C21H26O12/c1-10(22)2-3-15(24)32-13-8-29-21-14(9-30-20(13)21)33-17(26)5-4-16(25)31-12-7-28-18-11(23)6-27-19(12)18/h2-3,11-14,18-21,23H,4-9H2,1H3/t11-,12+,13+,14-,18-,19-,20-,21-/m1/s1
InChIKeyBULCDKASRVNKKH-OGCVYIQYSA-N
XLogP-1.40
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate with MolForge

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Related Compounds

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-[(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
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-[[(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
(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
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
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
(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
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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate?
The IUPAC name of 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate (CID 162180754) is 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate.
What is the SMILES notation for 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate?
The canonical SMILES for 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate is CC(=O)C=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate?
The InChIKey is BULCDKASRVNKKH-OGCVYIQYSA-N. The full InChI is InChI=1S/C21H26O12/c1-10(22)2-3-15(24)32-13-8-29-21-14(9-30-20(13)21)33-17(26)5-4-16(25)31-12-7-28-18-11(23)6-27-19(12)18/h2-3,11-14,18-21,23H,4-9H2,1H3/t11-,12+,13+,14-,18-,19-,20-,21-/m1/s1.
What are the key properties of 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate?
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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate has a molecular weight of 470.43 g/mol, XLogP of -1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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,6S,6aR)-6-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanedioate is sourced from PubChem (CID 162180754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).