6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

C22H28O7 — CID 75368719

IUPAC6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C
InChIInChI=1S/C22H28O7/c1-13-15(28-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)21(3)20(29-16)27-14(2)22(21,4)25/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+/t14-,16-,19+,20-,21+,22+/m1/s1
InChIKeyDTHZYTRJZMDQLM-QWMBVKPUSA-N
MW404.46 g/mol
LogP2.34
Rot. Bonds5

About 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 75368719) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID75368719
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C
InChIInChI=1S/C22H28O7/c1-13-15(28-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)21(3)20(29-16)27-14(2)22(21,4)25/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+/t14-,16-,19+,20-,21+,22+/m1/s1
InChIKeyDTHZYTRJZMDQLM-QWMBVKPUSA-N
XLogP2.34
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (CID 75368719) is 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C.
What is the InChIKey of 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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 DTHZYTRJZMDQLM-QWMBVKPUSA-N. The full InChI is InChI=1S/C22H28O7/c1-13-15(28-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)21(3)20(29-16)27-14(2)22(21,4)25/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+/t14-,16-,19+,20-,21+,22+/m1/s1.
What are the key properties of 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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 404.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-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 75368719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).