16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

C22H34O6 — CID 69173394

IUPAC16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)C1CC=C(C)CC=CC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C22H34O6/c1-13-8-7-9-14(2)20(26)15(3)21(27)22(5,6)18(24)12-19(25)28-17(11-10-13)16(4)23/h7,9-10,14-15,17-18,20,24,26H,8,11-12H2,1-6H3
InChIKeyUYFSBJIOUFGIGV-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.76
Rot. Bonds1

About 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 69173394) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID69173394
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)C1CC=C(C)CC=CC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C22H34O6/c1-13-8-7-9-14(2)20(26)15(3)21(27)22(5,6)18(24)12-19(25)28-17(11-10-13)16(4)23/h7,9-10,14-15,17-18,20,24,26H,8,11-12H2,1-6H3
InChIKeyUYFSBJIOUFGIGV-UHFFFAOYSA-N
XLogP2.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 69173394) is 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC(=O)C1CC=C(C)CC=CC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.
What is the InChIKey of 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is UYFSBJIOUFGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-13-8-7-9-14(2)20(26)15(3)21(27)22(5,6)18(24)12-19(25)28-17(11-10-13)16(4)23/h7,9-10,14-15,17-18,20,24,26H,8,11-12H2,1-6H3.
What are the key properties of 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 394.51 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 69173394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).