9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone

C16H20O8 — CID 85040423

IUPAC9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
SMILESCC1CC(=O)OC(C)C(=O)C=CC(=O)OC(C)C(O)C=CC(=O)O1
InChIInChI=1S/C16H20O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-12,17H,8H2,1-3H3
InChIKeyBUJQDSFTDISLDT-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.23
Rot. Bonds

About 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone

9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (PubChem CID 85040423) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.

Molecular Properties

Compound Name9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
PubChem CID85040423
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
SMILESCC1CC(=O)OC(C)C(=O)C=CC(=O)OC(C)C(O)C=CC(=O)O1
InChIInChI=1S/C16H20O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-12,17H,8H2,1-3H3
InChIKeyBUJQDSFTDISLDT-UHFFFAOYSA-N
XLogP0.23
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Npc61718
CID 10783458
Macrosphelide E
CID 9974635
CID 10449039
CID 10449039
Macrosphelide B
CID 9798010
Macrosphelide A
CID 139588335
Multiplolide B
CID 11778517
(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
Macrosphelide D
CID 58599709
Musacin C
CID 85273936
CID 71528813
CID 71528813
(+)-macrosphelide B
CID 10830984
Macrosphelide C
CID 11198166

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The IUPAC name of 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (CID 85040423) is 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.
What is the SMILES notation for 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The canonical SMILES for 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone is CC1CC(=O)OC(C)C(=O)C=CC(=O)OC(C)C(O)C=CC(=O)O1.
What is the InChIKey of 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The InChIKey is BUJQDSFTDISLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-12,17H,8H2,1-3H3.
What are the key properties of 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone has a molecular weight of 340.33 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone is sourced from PubChem (CID 85040423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).