7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C29H38F3NO6S — CID 58657366

IUPAC7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc(C3(C(F)(F)F)CC4OC4(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2s1
InChIInChI=1S/C29H38F3NO6S/c1-15-8-7-11-27(6)22(38-27)14-28(29(30,31)32,18-9-10-20-19(12-18)33-17(3)40-20)39-23(35)13-21(34)26(4,5)25(37)16(2)24(15)36/h9-10,12,15-16,21-22,24,34,36H,7-8,11,13-14H2,1-6H3
InChIKeyOUVHJDZRLKLYSS-UHFFFAOYSA-N
MW585.69 g/mol
LogP5.62
Rot. Bonds1

About 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 58657366) has the molecular formula C29H38F3NO6S and a molecular weight of 585.69 g/mol. Its IUPAC name is 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID58657366
Molecular FormulaC29H38F3NO6S
Molecular Weight585.69 g/mol
Exact Mass585.24
IUPAC Name7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc(C3(C(F)(F)F)CC4OC4(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2s1
InChIInChI=1S/C29H38F3NO6S/c1-15-8-7-11-27(6)22(38-27)14-28(29(30,31)32,18-9-10-20-19(12-18)33-17(3)40-20)39-23(35)13-21(34)26(4,5)25(37)16(2)24(15)36/h9-10,12,15-16,21-22,24,34,36H,7-8,11,13-14H2,1-6H3
InChIKeyOUVHJDZRLKLYSS-UHFFFAOYSA-N
XLogP5.62
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 58657366) is 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc2cc(C3(C(F)(F)F)CC4OC4(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2s1.
What is the InChIKey of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is OUVHJDZRLKLYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3NO6S/c1-15-8-7-11-27(6)22(38-27)14-28(29(30,31)32,18-9-10-20-19(12-18)33-17(3)40-20)39-23(35)13-21(34)26(4,5)25(37)16(2)24(15)36/h9-10,12,15-16,21-22,24,34,36H,7-8,11,13-14H2,1-6H3.
What are the key properties of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 585.69 g/mol, XLogP of 5.62, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 58657366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).