6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

C23H30O8 — CID 24799518

IUPAC6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-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@]3(C)[C@@H](O)[C@@](C)(O[C@H]3[C@@H](C)O)[C@H]2O)c1C
InChIInChI=1S/C23H30O8/c1-13-15(29-18(25)12-17(13)28-5)10-8-6-7-9-11-16-19(26)22(3)21(27)23(4,30-16)20(31-22)14(2)24/h6-12,14,16,19-21,24,26-27H,1-5H3/b7-6+,10-8+,11-9+/t14-,16+,19+,20+,21+,22+,23+/m1/s1
InChIKeyBSRDUXPTQGXEQN-OIRFGZFPSA-N
MW434.49 g/mol
LogP1.50
Rot. Bonds6

About 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 24799518) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID24799518
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-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@]3(C)[C@@H](O)[C@@](C)(O[C@H]3[C@@H](C)O)[C@H]2O)c1C
InChIInChI=1S/C23H30O8/c1-13-15(29-18(25)12-17(13)28-5)10-8-6-7-9-11-16-19(26)22(3)21(27)23(4,30-16)20(31-22)14(2)24/h6-12,14,16,19-21,24,26-27H,1-5H3/b7-6+,10-8+,11-9+/t14-,16+,19+,20+,21+,22+,23+/m1/s1
InChIKeyBSRDUXPTQGXEQN-OIRFGZFPSA-N
XLogP1.50
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-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-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (CID 24799518) is 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-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@]3(C)[C@@H](O)[C@@](C)(O[C@H]3[C@@H](C)O)[C@H]2O)c1C.
What is the InChIKey of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is BSRDUXPTQGXEQN-OIRFGZFPSA-N. The full InChI is InChI=1S/C23H30O8/c1-13-15(29-18(25)12-17(13)28-5)10-8-6-7-9-11-16-19(26)22(3)21(27)23(4,30-16)20(31-22)14(2)24/h6-12,14,16,19-21,24,26-27H,1-5H3/b7-6+,10-8+,11-9+/t14-,16+,19+,20+,21+,22+,23+/m1/s1.
What are the key properties of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 434.49 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7S,8S)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 24799518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).