[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C31H31F3O6 — CID 10578706

IUPAC[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1cc2cc(c1OC)Oc1ccc(cc1)CCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)/C=C\2
InChIInChI=1S/C31H31F3O6/c1-36-26-19-22-15-18-24(40-29(35)30(38-3,31(32,33)34)23-10-5-4-6-11-23)12-8-7-9-21-13-16-25(17-14-21)39-27(20-22)28(26)37-2/h4-6,10-11,13-20,24H,7-9,12H2,1-3H3/b18-15-/t24-,30-/m1/s1
InChIKeyWCXHXHDIJFLGOX-HNVPJXDNSA-N
MW556.58 g/mol
LogP7.25
Rot. Bonds6

About [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10578706) has the molecular formula C31H31F3O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10578706
Molecular FormulaC31H31F3O6
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Name[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1cc2cc(c1OC)Oc1ccc(cc1)CCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)/C=C\2
InChIInChI=1S/C31H31F3O6/c1-36-26-19-22-15-18-24(40-29(35)30(38-3,31(32,33)34)23-10-5-4-6-11-23)12-8-7-9-21-13-16-25(17-14-21)39-27(20-22)28(26)37-2/h4-6,10-11,13-20,24H,7-9,12H2,1-3H3/b18-15-/t24-,30-/m1/s1
InChIKeyWCXHXHDIJFLGOX-HNVPJXDNSA-N
XLogP7.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

(10E,12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,10,15,18-octaene-5,12-diol
CID 163189562
[(2R,3R)-3-(cyclohexylmethyl)oxiran-2-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10548190
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-ol
CID 45377506
[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23258223
[(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11017126
4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
CID 10948208
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
(10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one
CID 10992231
[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 177432841
[3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69423488
(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69259754
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560

Frequently Asked Questions

What is the IUPAC name of [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10578706) is [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COc1cc2cc(c1OC)Oc1ccc(cc1)CCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)/C=C\2.
What is the InChIKey of [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is WCXHXHDIJFLGOX-HNVPJXDNSA-N. The full InChI is InChI=1S/C31H31F3O6/c1-36-26-19-22-15-18-24(40-29(35)30(38-3,31(32,33)34)23-10-5-4-6-11-23)12-8-7-9-21-13-16-25(17-14-21)39-27(20-22)28(26)37-2/h4-6,10-11,13-20,24H,7-9,12H2,1-3H3/b18-15-/t24-,30-/m1/s1.
What are the key properties of [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 556.58 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z,10R)-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,15,18-heptaen-10-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10578706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).