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

C16H20O8 — CID 10382600

IUPAC(4R,7E,9R,10S,13E,16S)-9-hydroxy-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@H](O)/C=C/C(=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/b6-4+,7-5+/t9-,10+,11+,12-/m1/s1
InChIKeyBUJQDSFTDISLDT-VGEBHXNSSA-N
MW340.33 g/mol
LogP0.23
Rot. Bonds

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

(4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (PubChem CID 10382600) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.

Molecular Properties

Compound Name(4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
PubChem CID10382600
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(4R,7E,9R,10S,13E,16S)-9-hydroxy-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@H](O)/C=C/C(=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/b6-4+,7-5+/t9-,10+,11+,12-/m1/s1
InChIKeyBUJQDSFTDISLDT-VGEBHXNSSA-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'}

Analyze (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone with MolForge

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Related Compounds

Npc61718
CID 10783458
Multiplolide B
CID 11778517
Macrosphelide E
CID 9974635
Macrosphelide B
CID 9798010
Macrosphelide A
CID 139588335
CID 71528813
CID 71528813
(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
CID 10449039
CID 10449039
Macrosphelide D
CID 58599709
(+)-macrosphelide B
CID 10830984
Macrosphelide C
CID 11198166
(4S,7Z,9S,10R,13Z,15S,16R)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 102465332

Frequently Asked Questions

What is the IUPAC name of (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The IUPAC name of (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (CID 10382600) is (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.
What is the SMILES notation for (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The canonical SMILES for (4R,7E,9R,10S,13E,16S)-9-hydroxy-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@H](O)/C=C/C(=O)O1.
What is the InChIKey of (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The InChIKey is BUJQDSFTDISLDT-VGEBHXNSSA-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/b6-4+,7-5+/t9-,10+,11+,12-/m1/s1.
What are the key properties of (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
(4R,7E,9R,10S,13E,16S)-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 (4R,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone is sourced from PubChem (CID 10382600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).