(4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

C16H19F3O8 — CID 177385257

IUPAC(4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)C(C(F)(F)F)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C16H19F3O8/c1-8-7-14(24)26-9(2)10(20)3-5-13(23)27-15(16(17,18)19)11(21)4-6-12(22)25-8/h3-6,8-11,15,20-21H,7H2,1-2H3/b5-3+,6-4+/t8-,9-,10+,11+,15?/m0/s1
InChIKeyKVVYPBNHRPOYIO-OVTWYPIGSA-N
MW396.31 g/mol
LogP0.56
Rot. Bonds

About (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

(4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 177385257) has the molecular formula C16H19F3O8 and a molecular weight of 396.31 g/mol. Its IUPAC name is (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID177385257
Molecular FormulaC16H19F3O8
Molecular Weight396.31 g/mol
Exact Mass396.10
IUPAC Name(4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)C(C(F)(F)F)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C16H19F3O8/c1-8-7-14(24)26-9(2)10(20)3-5-13(23)27-15(16(17,18)19)11(21)4-6-12(22)25-8/h3-6,8-11,15,20-21H,7H2,1-2H3/b5-3+,6-4+/t8-,9-,10+,11+,15?/m0/s1
InChIKeyKVVYPBNHRPOYIO-OVTWYPIGSA-N
XLogP0.56
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione with MolForge

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Related Compounds

(4R,7E,9S,10R,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 163041353
(4R,7Z,9R,10S,13Z,15R,16R)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 163041350
(2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione
CID 163065425
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412
(4R,7Z,9R,10S,13Z,15R,16S)-9,15-dihydroxy-10,16-dimethyl-4-phenyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 142724544
(3E,5R,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 42644295
(3E,5S,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 10469094
(7E,9R,10S,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadec-7-ene-2,6,12-trione
CID 177449743
9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 91484889
(4S,5R)-4-methyl-5-(trifluoromethyl)oxolan-2-one
CID 131863829
(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione
CID 134716623
(3Z,5S,8R,11Z,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 24871236

Frequently Asked Questions

What is the IUPAC name of (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (CID 177385257) is (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is C[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)C(C(F)(F)F)OC(=O)/C=C/[C@H]1O.
What is the InChIKey of (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is KVVYPBNHRPOYIO-OVTWYPIGSA-N. The full InChI is InChI=1S/C16H19F3O8/c1-8-7-14(24)26-9(2)10(20)3-5-13(23)27-15(16(17,18)19)11(21)4-6-12(22)25-8/h3-6,8-11,15,20-21H,7H2,1-2H3/b5-3+,6-4+/t8-,9-,10+,11+,15?/m0/s1.
What are the key properties of (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
(4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 396.31 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 177385257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).