[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate

C18H22O6 — CID 90826132

IUPAC[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C=CC=CC
InChIInChI=1S/C18H22O6/c1-3-5-7-9-15(19)23-13-11-21-18-14(12-22-17(13)18)24-16(20)10-8-6-4-2/h3-10,13-14,17-18H,11-12H2,1-2H3/t13-,14+,17-,18-/m1/s1
InChIKeyYFJPLXMOLWIGBU-LTCOOKNTSA-N
MW334.37 g/mol
LogP1.87
Rot. Bonds6

About [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate

[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate (PubChem CID 90826132) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate
PubChem CID90826132
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C=CC=CC
InChIInChI=1S/C18H22O6/c1-3-5-7-9-15(19)23-13-11-21-18-14(12-22-17(13)18)24-16(20)10-8-6-4-2/h3-10,13-14,17-18H,11-12H2,1-2H3/t13-,14+,17-,18-/m1/s1
InChIKeyYFJPLXMOLWIGBU-LTCOOKNTSA-N
XLogP1.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate (CID 90826132) is [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate is CC=CC=CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C=CC=CC.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate?
The InChIKey is YFJPLXMOLWIGBU-LTCOOKNTSA-N. The full InChI is InChI=1S/C18H22O6/c1-3-5-7-9-15(19)23-13-11-21-18-14(12-22-17(13)18)24-16(20)10-8-6-4-2/h3-10,13-14,17-18H,11-12H2,1-2H3/t13-,14+,17-,18-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate?
[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate has a molecular weight of 334.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate is sourced from PubChem (CID 90826132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).