(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone

C16H20O7 — CID 11186382

IUPAC(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
SMILESC[C@@H]1CC(=O)O[C@@H](C)C(=O)/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)O1
InChIInChI=1S/C16H20O7/c1-10-5-4-6-14(18)22-11(2)9-16(20)23-12(3)13(17)7-8-15(19)21-10/h4,6-8,10-12H,5,9H2,1-3H3/b6-4+,8-7+/t10-,11+,12-/m0/s1
InChIKeyKJWGTIJRAZSVAK-BFZSZLPQSA-N
MW324.33 g/mol
LogP1.26
Rot. Bonds

About (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone

(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (PubChem CID 11186382) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.

Molecular Properties

Compound Name(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
PubChem CID11186382
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
SMILESC[C@@H]1CC(=O)O[C@@H](C)C(=O)/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)O1
InChIInChI=1S/C16H20O7/c1-10-5-4-6-14(18)22-11(2)9-16(20)23-12(3)13(17)7-8-15(19)21-10/h4,6-8,10-12H,5,9H2,1-3H3/b6-4+,8-7+/t10-,11+,12-/m0/s1
InChIKeyKJWGTIJRAZSVAK-BFZSZLPQSA-N
XLogP1.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The IUPAC name of (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (CID 11186382) is (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.
What is the SMILES notation for (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The canonical SMILES for (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone is C[C@@H]1CC(=O)O[C@@H](C)C(=O)/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)O1.
What is the InChIKey of (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The InChIKey is KJWGTIJRAZSVAK-BFZSZLPQSA-N. The full InChI is InChI=1S/C16H20O7/c1-10-5-4-6-14(18)22-11(2)9-16(20)23-12(3)13(17)7-8-15(19)21-10/h4,6-8,10-12H,5,9H2,1-3H3/b6-4+,8-7+/t10-,11+,12-/m0/s1.
What are the key properties of (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone has a molecular weight of 324.33 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone is sourced from PubChem (CID 11186382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).