(2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol

C28H44O5 — CID 118427769

IUPAC(2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol
SMILESC=C/C=C\[C@@H](OC)C(C)COC(/C=C1\C[C@H](C)CC/C(CC)=C\C(C)[C@@H](O)O1)=C(/C=C)OC
InChIInChI=1S/C28H44O5/c1-9-12-13-26(31-8)22(6)19-32-27(25(11-3)30-7)18-24-16-20(4)14-15-23(10-2)17-21(5)28(29)33-24/h9,11-13,17-18,20-22,26,28-29H,1,3,10,14-16,19H2,2,4-8H3/b13-12-,23-17-,24-18+,27-25-/t20-,21?,22?,26-,28+/m1/s1
InChIKeyXDYZBPAKHFXYCC-QTVFVWQISA-N
MW460.66 g/mol
LogP6.45
Rot. Bonds11

About (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol

(2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol (PubChem CID 118427769) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol.

Molecular Properties

Compound Name(2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol
PubChem CID118427769
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol
SMILESC=C/C=C\[C@@H](OC)C(C)COC(/C=C1\C[C@H](C)CC/C(CC)=C\C(C)[C@@H](O)O1)=C(/C=C)OC
InChIInChI=1S/C28H44O5/c1-9-12-13-26(31-8)22(6)19-32-27(25(11-3)30-7)18-24-16-20(4)14-15-23(10-2)17-21(5)28(29)33-24/h9,11-13,17-18,20-22,26,28-29H,1,3,10,14-16,19H2,2,4-8H3/b13-12-,23-17-,24-18+,27-25-/t20-,21?,22?,26-,28+/m1/s1
InChIKeyXDYZBPAKHFXYCC-QTVFVWQISA-N
XLogP6.45
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol?
The IUPAC name of (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol (CID 118427769) is (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol.
What is the SMILES notation for (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol?
The canonical SMILES for (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol is C=C/C=C\[C@@H](OC)C(C)COC(/C=C1\C[C@H](C)CC/C(CC)=C\C(C)[C@@H](O)O1)=C(/C=C)OC.
What is the InChIKey of (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol?
The InChIKey is XDYZBPAKHFXYCC-QTVFVWQISA-N. The full InChI is InChI=1S/C28H44O5/c1-9-12-13-26(31-8)22(6)19-32-27(25(11-3)30-7)18-24-16-20(4)14-15-23(10-2)17-21(5)28(29)33-24/h9,11-13,17-18,20-22,26,28-29H,1,3,10,14-16,19H2,2,4-8H3/b13-12-,23-17-,24-18+,27-25-/t20-,21?,22?,26-,28+/m1/s1.
What are the key properties of (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol?
(2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol has a molecular weight of 460.66 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z,8R,10E)-5-ethyl-10-[(2Z)-3-methoxy-2-[(3R,4Z)-3-methoxy-2-methylhepta-4,6-dienoxy]penta-2,4-dienylidene]-3,8-dimethyl-2,3,6,7,8,9-hexahydrooxecin-2-ol is sourced from PubChem (CID 118427769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).