(1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione

C22H26O4 — CID 164625613

IUPAC(1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
SMILESC/C=C/C=C\C=C\C1=C2C(=O)O[C@@H](C)CCCC[C@@H]3C(=O)C=C[C@H](O1)[C@H]23
InChIInChI=1S/C22H26O4/c1-3-4-5-6-7-12-18-21-20-16(17(23)13-14-19(20)26-18)11-9-8-10-15(2)25-22(21)24/h3-7,12-16,19-20H,8-11H2,1-2H3/b4-3+,6-5-,12-7+/t15-,16+,19-,20+/m0/s1
InChIKeyWYNXSZIYQZELTK-JEAYVQBZSA-N
MW354.45 g/mol
LogP4.20
Rot. Bonds3

About (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione

(1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione (PubChem CID 164625613) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione.

Molecular Properties

Compound Name(1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
PubChem CID164625613
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
SMILESC/C=C/C=C\C=C\C1=C2C(=O)O[C@@H](C)CCCC[C@@H]3C(=O)C=C[C@H](O1)[C@H]23
InChIInChI=1S/C22H26O4/c1-3-4-5-6-7-12-18-21-20-16(17(23)13-14-19(20)26-18)11-9-8-10-15(2)25-22(21)24/h3-7,12-16,19-20H,8-11H2,1-2H3/b4-3+,6-5-,12-7+/t15-,16+,19-,20+/m0/s1
InChIKeyWYNXSZIYQZELTK-JEAYVQBZSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
The IUPAC name of (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione (CID 164625613) is (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione.
What is the SMILES notation for (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
The canonical SMILES for (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione is C/C=C/C=C\C=C\C1=C2C(=O)O[C@@H](C)CCCC[C@@H]3C(=O)C=C[C@H](O1)[C@H]23.
What is the InChIKey of (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
The InChIKey is WYNXSZIYQZELTK-JEAYVQBZSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-4-5-6-7-12-18-21-20-16(17(23)13-14-19(20)26-18)11-9-8-10-15(2)25-22(21)24/h3-7,12-16,19-20H,8-11H2,1-2H3/b4-3+,6-5-,12-7+/t15-,16+,19-,20+/m0/s1.
What are the key properties of (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
(1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione has a molecular weight of 354.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12S,16S)-10-[(1E,3Z,5E)-hepta-1,3,5-trienyl]-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione is sourced from PubChem (CID 164625613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).