[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

C32H38F6O9 — CID 58040813

IUPAC[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
SMILESCCC(C)(COC(=O)C1CCC(C(C)(C)C)CC1)C(=O)OC1C(=O)OC2C3OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC3OC12
InChIInChI=1S/C32H38F6O9/c1-6-30(5,14-42-24(39)15-7-9-17(10-8-15)29(2,3)4)28(41)46-22-20-21(43-25(22)40)23-27(44-20)47-26(45-23)16-11-18(31(33,34)35)13-19(12-16)32(36,37)38/h11-13,15,17,20-23,26-27H,6-10,14H2,1-5H3
InChIKeyIETMVOFHIPPLOI-UHFFFAOYSA-N
MW680.63 g/mol
LogP6.51
Rot. Bonds7

About [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

[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 (PubChem CID 58040813) has the molecular formula C32H38F6O9 and a molecular weight of 680.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58040813
Molecular FormulaC32H38F6O9
Molecular Weight680.63 g/mol
Exact Mass680.24
IUPAC Name[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
SMILESCCC(C)(COC(=O)C1CCC(C(C)(C)C)CC1)C(=O)OC1C(=O)OC2C3OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC3OC12
InChIInChI=1S/C32H38F6O9/c1-6-30(5,14-42-24(39)15-7-9-17(10-8-15)29(2,3)4)28(41)46-22-20-21(43-25(22)40)23-27(44-20)47-26(45-23)16-11-18(31(33,34)35)13-19(12-16)32(36,37)38/h11-13,15,17,20-23,26-27H,6-10,14H2,1-5H3
InChIKeyIETMVOFHIPPLOI-UHFFFAOYSA-N
XLogP6.51
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.63
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(COC(=O)C1CCC(C(C)(C)C)CC1)C(=O)OC1C(=O)OC2C3OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC3OC12.
What is the InChIKey of [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?
The InChIKey is IETMVOFHIPPLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F6O9/c1-6-30(5,14-42-24(39)15-7-9-17(10-8-15)29(2,3)4)28(41)46-22-20-21(43-25(22)40)23-27(44-20)47-26(45-23)16-11-18(31(33,34)35)13-19(12-16)32(36,37)38/h11-13,15,17,20-23,26-27H,6-10,14H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 680.63 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58040813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).