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

C23H30O7 — CID 14734149

IUPAC6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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@]2(C)O[C@]3(C)[C@@H](O)[C@@](C)(O[C@@H]3C)[C@H]2O)c1C
InChIInChI=1S/C23H30O7/c1-14-16(28-18(24)13-17(14)27-6)11-9-7-8-10-12-21(3)19(25)23(5)20(26)22(4,30-21)15(2)29-23/h7-13,15,19-20,25-26H,1-6H3/b8-7+,11-9+,12-10+/t15-,19+,20-,21+,22+,23+/m1/s1
InChIKeyBHMIDMOHWXULQB-TZJWXERFSA-N
MW418.49 g/mol
LogP2.53
Rot. Bonds5

About 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 14734149) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID14734149
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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@]2(C)O[C@]3(C)[C@@H](O)[C@@](C)(O[C@@H]3C)[C@H]2O)c1C
InChIInChI=1S/C23H30O7/c1-14-16(28-18(24)13-17(14)27-6)11-9-7-8-10-12-21(3)19(25)23(5)20(26)22(4,30-21)15(2)29-23/h7-13,15,19-20,25-26H,1-6H3/b8-7+,11-9+,12-10+/t15-,19+,20-,21+,22+,23+/m1/s1
InChIKeyBHMIDMOHWXULQB-TZJWXERFSA-N
XLogP2.53
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.53
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-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (CID 14734149) is 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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@]2(C)O[C@]3(C)[C@@H](O)[C@@](C)(O[C@@H]3C)[C@H]2O)c1C.
What is the InChIKey of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is BHMIDMOHWXULQB-TZJWXERFSA-N. The full InChI is InChI=1S/C23H30O7/c1-14-16(28-18(24)13-17(14)27-6)11-9-7-8-10-12-21(3)19(25)23(5)20(26)22(4,30-21)15(2)29-23/h7-13,15,19-20,25-26H,1-6H3/b8-7+,11-9+,12-10+/t15-,19+,20-,21+,22+,23+/m1/s1.
What are the key properties of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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 418.49 g/mol, XLogP of 2.53, 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-[(1R,3S,4S,5S,7R,8S)-4,8-dihydroxy-1,3,5,7-tetramethyl-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 14734149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).