6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

C23H30O7 — CID 131750872

IUPAC6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCCC1OC2OC(/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)C(O)C2(C)C1(C)O
InChIInChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10-
InChIKeyGPXPJKFETRLRAS-CDIKDJIESA-N
MW418.49 g/mol
LogP2.73
Rot. Bonds6

About 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 131750872) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID131750872
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCCC1OC2OC(/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)C(O)C2(C)C1(C)O
InChIInChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10-
InChIKeyGPXPJKFETRLRAS-CDIKDJIESA-N
XLogP2.73
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (CID 131750872) is 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is CCC1OC2OC(/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)C(O)C2(C)C1(C)O.
What is the InChIKey of 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is GPXPJKFETRLRAS-CDIKDJIESA-N. The full InChI is InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10-.
What are the key properties of 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 418.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5Z)-6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 131750872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).