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

C23H30O7 — CID 11177567

IUPAC6-[(1E,3E,5E)-6-[(1R,3S,4S,5R,7R,8S)-7-ethyl-4,8-dihydroxy-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCC[C@H]1O[C@@]2(C)[C@H](O)[C@@]1(C)O[C@@H](/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C)[C@@H]2O
InChIInChI=1S/C23H30O7/c1-6-18-22(3)21(26)23(4,30-18)20(25)16(29-22)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+/t16-,18+,20-,21+,22-,23+/m0/s1
InChIKeyZPRKRBDMVCYLBR-ZICRQVOCSA-N
MW418.49 g/mol
LogP2.53
Rot. Bonds6

About 6-[(1E,3E,5E)-6-[(1R,3S,4S,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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 11177567) 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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID11177567
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name6-[(1E,3E,5E)-6-[(1R,3S,4S,5R,7R,8S)-7-ethyl-4,8-dihydroxy-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCC[C@H]1O[C@@]2(C)[C@H](O)[C@@]1(C)O[C@@H](/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C)[C@@H]2O
InChIInChI=1S/C23H30O7/c1-6-18-22(3)21(26)23(4,30-18)20(25)16(29-22)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+/t16-,18+,20-,21+,22-,23+/m0/s1
InChIKeyZPRKRBDMVCYLBR-ZICRQVOCSA-N
XLogP2.53
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 ≤ 52.53
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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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

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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (CID 11177567) is 6-[(1E,3E,5E)-6-[(1R,3S,4S,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is CC[C@H]1O[C@@]2(C)[C@H](O)[C@@]1(C)O[C@@H](/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C)[C@@H]2O.
What is the InChIKey of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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 ZPRKRBDMVCYLBR-ZICRQVOCSA-N. The full InChI is InChI=1S/C23H30O7/c1-6-18-22(3)21(26)23(4,30-18)20(25)16(29-22)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+/t16-,18+,20-,21+,22-,23+/m0/s1.
What are the key properties of 6-[(1E,3E,5E)-6-[(1R,3S,4S,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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 418.49 g/mol, XLogP of 2.53, 6 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,5R,7R,8S)-7-ethyl-4,8-dihydroxy-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 11177567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).