[10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C27H29F3O9 — CID 58226029

IUPAC[10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3C(=O)OC4C5OC(c6ccc(C(=O)OC(C)C(F)(F)F)cc6)OC5OC34)C(C2)C1C
InChIInChI=1S/C27H29F3O9/c1-10-11(2)16-8-15(10)9-17(16)23(32)36-20-18-19(35-24(20)33)21-26(37-18)39-25(38-21)14-6-4-13(5-7-14)22(31)34-12(3)27(28,29)30/h4-7,10-12,15-21,25-26H,8-9H2,1-3H3
InChIKeyYAIIDYJDIGAXCB-UHFFFAOYSA-N
MW554.51 g/mol
LogP3.70
Rot. Bonds5

About [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58226029) has the molecular formula C27H29F3O9 and a molecular weight of 554.51 g/mol. Its IUPAC name is [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58226029
Molecular FormulaC27H29F3O9
Molecular Weight554.51 g/mol
Exact Mass554.18
IUPAC Name[10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3C(=O)OC4C5OC(c6ccc(C(=O)OC(C)C(F)(F)F)cc6)OC5OC34)C(C2)C1C
InChIInChI=1S/C27H29F3O9/c1-10-11(2)16-8-15(10)9-17(16)23(32)36-20-18-19(35-24(20)33)21-26(37-18)39-25(38-21)14-6-4-13(5-7-14)22(31)34-12(3)27(28,29)30/h4-7,10-12,15-21,25-26H,8-9H2,1-3H3
InChIKeyYAIIDYJDIGAXCB-UHFFFAOYSA-N
XLogP3.70
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[(6R,8S,11R,12R,13S,16S,17R)-8-tert-butyl-12,17-dihydroxy-16-methyl-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecan-6-yl] 4-benzoylbenzoate
CID 44353073
(6R,8S,9R,11R,12R,13S,16S,17R)-6-[(4-benzoylphenyl)methoxy]-8-tert-butyl-9,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
CID 44353099
(6R,8S,11R,12R,13S,16S,17R)-6-[(4-benzoylphenyl)methoxy]-8-tert-butyl-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
CID 44353136
[(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate
CID 134888875
[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 52916395
[2-[[4-[3,5-Bis(trifluoromethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxycarbonyl]-2-methylbutyl] 4-tert-butylcyclohexane-1-carboxylate
CID 58040813
[4-[4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 58040819
1,1,1-Trifluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
CID 58427679
1,1,1-Trifluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
CID 58445718
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
CID 58571456
[4-[4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58571466
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
CID 59491996

Frequently Asked Questions

What is the IUPAC name of [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58226029) is [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3C(=O)OC4C5OC(c6ccc(C(=O)OC(C)C(F)(F)F)cc6)OC5OC34)C(C2)C1C.
What is the InChIKey of [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YAIIDYJDIGAXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O9/c1-10-11(2)16-8-15(10)9-17(16)23(32)36-20-18-19(35-24(20)33)21-26(37-18)39-25(38-21)14-6-4-13(5-7-14)22(31)34-12(3)27(28,29)30/h4-7,10-12,15-21,25-26H,8-9H2,1-3H3.
What are the key properties of [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 554.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [10-oxo-4-[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58226029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).