[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate

C44H32F12O10 — CID 145437277

IUPAC[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)C2OC3(CCCCC3)OC2[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C44H32F12O10/c45-41(46,47)26-12-4-22(5-13-26)36(57)61-30-31(62-37(58)23-6-14-27(15-7-23)42(48,49)50)33(64-39(60)25-10-18-29(19-11-25)44(54,55)56)35-34(65-40(66-35)20-2-1-3-21-40)32(30)63-38(59)24-8-16-28(17-9-24)43(51,52)53/h4-19,30-35H,1-3,20-21H2/t30-,31?,32+,33-,34?,35?/m1/s1
InChIKeyUGYCPPOTIPNGOA-PIRXDCJYSA-N
MW948.71 g/mol
LogP10.42
Rot. Bonds8

About [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate

[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 145437277) has the molecular formula C44H32F12O10 and a molecular weight of 948.71 g/mol. Its IUPAC name is [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
PubChem CID145437277
Molecular FormulaC44H32F12O10
Molecular Weight948.71 g/mol
Exact Mass948.18
IUPAC Name[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)C2OC3(CCCCC3)OC2[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C44H32F12O10/c45-41(46,47)26-12-4-22(5-13-26)36(57)61-30-31(62-37(58)23-6-14-27(15-7-23)42(48,49)50)33(64-39(60)25-10-18-29(19-11-25)44(54,55)56)35-34(65-40(66-35)20-2-1-3-21-40)32(30)63-38(59)24-8-16-28(17-9-24)43(51,52)53/h4-19,30-35H,1-3,20-21H2/t30-,31?,32+,33-,34?,35?/m1/s1
InChIKeyUGYCPPOTIPNGOA-PIRXDCJYSA-N
XLogP10.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.71
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sucrose octabenzoate
CID 25113553
beta-D-Glucopyranose, pentabenzoate
CID 11767681
[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
CID 42601428
1,2,3,4,6-Penta-O-benzoyl-alpha-D-glucopyranose
CID 10930521
[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate
CID 45482116
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
beta-D-Fructofuranosyl
CID 16129839
(2,3,4,5,6-Pentabenzoyloxycyclohexyl) benzoate
CID 428252
1,2,3,4,6-Penta-O-benzoyl-alpha-D-mannopyranose
CID 13844796
Xylitol, pentabenzoate
CID 255933
D-Mannitol, hexabenzoate
CID 344924
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71723627

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate (CID 145437277) is [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate is O=C(OC1[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)C2OC3(CCCCC3)OC2[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is UGYCPPOTIPNGOA-PIRXDCJYSA-N. The full InChI is InChI=1S/C44H32F12O10/c45-41(46,47)26-12-4-22(5-13-26)36(57)61-30-31(62-37(58)23-6-14-27(15-7-23)42(48,49)50)33(64-39(60)25-10-18-29(19-11-25)44(54,55)56)35-34(65-40(66-35)20-2-1-3-21-40)32(30)63-38(59)24-8-16-28(17-9-24)43(51,52)53/h4-19,30-35H,1-3,20-21H2/t30-,31?,32+,33-,34?,35?/m1/s1.
What are the key properties of [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate?
[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 948.71 g/mol, XLogP of 10.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 145437277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).