[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C32H34F6O9 — CID 11534843

IUPAC[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CCCCC[C@H](C)OC(=O)C[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H34F6O9/c1-20-13-7-4-12-18-23(46-27(41)29(43-2,31(33,34)35)21-14-8-5-9-15-21)26(40)24(19-25(39)45-20)47-28(42)30(44-3,32(36,37)38)22-16-10-6-11-17-22/h5-6,8-11,14-17,20,23-24H,4,7,12-13,18-19H2,1-3H3/t20-,23-,24+,29+,30+/m0/s1
InChIKeyZDABZGMEAWCLGX-QOQRZEQQSA-N
MW676.60 g/mol
LogP5.87
Rot. Bonds8

About [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11534843) has the molecular formula C32H34F6O9 and a molecular weight of 676.60 g/mol. Its IUPAC name is [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11534843
Molecular FormulaC32H34F6O9
Molecular Weight676.60 g/mol
Exact Mass676.21
IUPAC Name[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CCCCC[C@H](C)OC(=O)C[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H34F6O9/c1-20-13-7-4-12-18-23(46-27(41)29(43-2,31(33,34)35)21-14-8-5-9-15-21)26(40)24(19-25(39)45-20)47-28(42)30(44-3,32(36,37)38)22-16-10-6-11-17-22/h5-6,8-11,14-17,20,23-24H,4,7,12-13,18-19H2,1-3H3/t20-,23-,24+,29+,30+/m0/s1
InChIKeyZDABZGMEAWCLGX-QOQRZEQQSA-N
XLogP5.87
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11534843) is [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1CCCCC[C@H](C)OC(=O)C[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C1=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ZDABZGMEAWCLGX-QOQRZEQQSA-N. The full InChI is InChI=1S/C32H34F6O9/c1-20-13-7-4-12-18-23(46-27(41)29(43-2,31(33,34)35)21-14-8-5-9-15-21)26(40)24(19-25(39)45-20)47-28(42)30(44-3,32(36,37)38)22-16-10-6-11-17-22/h5-6,8-11,14-17,20,23-24H,4,7,12-13,18-19H2,1-3H3/t20-,23-,24+,29+,30+/m0/s1.
What are the key properties of [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 676.60 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11534843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).