(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

C16H22O6 — CID 90924685

IUPAC(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@H]1CC=CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC=CC(=O)O1
InChIInChI=1S/C16H22O6/c1-11-6-4-9-15(18)22-13(3)10-16(19)21-12(2)7-5-8-14(17)20-11/h4-5,8-9,11-13H,6-7,10H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyDDFFUOPVHNPKKO-AVGNSLFASA-N
MW310.35 g/mol
LogP2.08
Rot. Bonds

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

(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 90924685) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID90924685
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@H]1CC=CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC=CC(=O)O1
InChIInChI=1S/C16H22O6/c1-11-6-4-9-15(18)22-13(3)10-16(19)21-12(2)7-5-8-14(17)20-11/h4-5,8-9,11-13H,6-7,10H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyDDFFUOPVHNPKKO-AVGNSLFASA-N
XLogP2.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione with MolForge

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Related Compounds

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Npc61718
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Macrosphelide E
CID 9974635
CID 10449039
CID 10449039
(S)-5-oxo-2,5-dihydro-2-furylacetate
CID 20846022
5-Oxo-2,5-dihydro-2-furylacetate
CID 23615314
Macrosphelide A
CID 139588335
(4R,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 10336485
(5Z,8Z,11Z,14Z,16S)-16-methyl-1-oxacyclohexadeca-5,8,11,14-tetraen-2-one
CID 10610453
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
14-deoxymacrosphelide C
CID 9972658
Macrosphelide D
CID 58599709

Frequently Asked Questions

What is the IUPAC name of (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (CID 90924685) is (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is C[C@H]1CC=CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC=CC(=O)O1.
What is the InChIKey of (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is DDFFUOPVHNPKKO-AVGNSLFASA-N. The full InChI is InChI=1S/C16H22O6/c1-11-6-4-9-15(18)22-13(3)10-16(19)21-12(2)7-5-8-14(17)20-11/h4-5,8-9,11-13H,6-7,10H2,1-3H3/t11-,12-,13-/m0/s1.
What are the key properties of (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 310.35 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 90924685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).