(4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione

C22H30O7 — CID 126636601

IUPAC(4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione
SMILESC=C(O)/C=C(\C=C1\C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC(=O)C1)OCC
InChIInChI=1S/C22H30O7/c1-5-28-18(11-15(3)23)12-17-7-6-8-19(24)22(27)20(25)10-9-14(2)16(4)29-21(26)13-17/h6-7,9-12,14,16,19,22-24,27H,3,5,8,13H2,1-2,4H3/b7-6+,10-9-,17-12-,18-11+/t14-,16+,19+,22+/m1/s1
InChIKeyLCZIHQBWNFZNNS-GIEPTURLSA-N
MW406.48 g/mol
LogP2.67
Rot. Bonds4

About (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione

(4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione (PubChem CID 126636601) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione.

Molecular Properties

Compound Name(4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione
PubChem CID126636601
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione
SMILESC=C(O)/C=C(\C=C1\C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC(=O)C1)OCC
InChIInChI=1S/C22H30O7/c1-5-28-18(11-15(3)23)12-17-7-6-8-19(24)22(27)20(25)10-9-14(2)16(4)29-21(26)13-17/h6-7,9-12,14,16,19,22-24,27H,3,5,8,13H2,1-2,4H3/b7-6+,10-9-,17-12-,18-11+/t14-,16+,19+,22+/m1/s1
InChIKeyLCZIHQBWNFZNNS-GIEPTURLSA-N
XLogP2.67
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione?
The IUPAC name of (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione (CID 126636601) is (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione.
What is the SMILES notation for (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione?
The canonical SMILES for (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione is C=C(O)/C=C(\C=C1\C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC(=O)C1)OCC.
What is the InChIKey of (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione?
The InChIKey is LCZIHQBWNFZNNS-GIEPTURLSA-N. The full InChI is InChI=1S/C22H30O7/c1-5-28-18(11-15(3)23)12-17-7-6-8-19(24)22(27)20(25)10-9-14(2)16(4)29-21(26)13-17/h6-7,9-12,14,16,19,22-24,27H,3,5,8,13H2,1-2,4H3/b7-6+,10-9-,17-12-,18-11+/t14-,16+,19+,22+/m1/s1.
What are the key properties of (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione?
(4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione has a molecular weight of 406.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione is sourced from PubChem (CID 126636601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).