1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one

C39H37F3O5 — CID 59422860

IUPAC1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(COO[C@](c2ccccc2)(C2Oc3ccc4c(c3[C@H]3c5ccccc5CCC3O2)CCCC4)C(F)(F)F)cc1
InChIInChI=1S/C39H37F3O5/c1-25(43)23-26-15-17-27(18-16-26)24-44-47-38(39(40,41)42,30-11-3-2-4-12-30)37-45-33-21-19-28-9-5-7-13-31(28)35(33)36-32-14-8-6-10-29(32)20-22-34(36)46-37/h2-5,7,9,11-13,15-18,20,22,33,35,37H,6,8,10,14,19,21,23-24H2,1H3/t33?,35-,37?,38+/m0/s1
InChIKeyZZXDWHBACHCMFL-XCYXCWHSSA-N
MW642.71 g/mol
LogP8.48
Rot. Bonds8

About 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one

1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one (PubChem CID 59422860) has the molecular formula C39H37F3O5 and a molecular weight of 642.71 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one
PubChem CID59422860
Molecular FormulaC39H37F3O5
Molecular Weight642.71 g/mol
Exact Mass642.26
IUPAC Name1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(COO[C@](c2ccccc2)(C2Oc3ccc4c(c3[C@H]3c5ccccc5CCC3O2)CCCC4)C(F)(F)F)cc1
InChIInChI=1S/C39H37F3O5/c1-25(43)23-26-15-17-27(18-16-26)24-44-47-38(39(40,41)42,30-11-3-2-4-12-30)37-45-33-21-19-28-9-5-7-13-31(28)35(33)36-32-14-8-6-10-29(32)20-22-34(36)46-37/h2-5,7,9,11-13,15-18,20,22,33,35,37H,6,8,10,14,19,21,23-24H2,1H3/t33?,35-,37?,38+/m0/s1
InChIKeyZZXDWHBACHCMFL-XCYXCWHSSA-N
XLogP8.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one with MolForge

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Related Compounds

(2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
CID 89038135
(2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
CID 89038142
(3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine
CID 142832734
3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
CID 117373977
1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 59510758
N-[4-methyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52826506
N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52826507
[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate
CID 19918517
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
CID 59125395
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 35203798
3-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butanoic acid
CID 82086855
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 52557701

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one (CID 59422860) is 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one is CC(=O)Cc1ccc(COO[C@](c2ccccc2)(C2Oc3ccc4c(c3[C@H]3c5ccccc5CCC3O2)CCCC4)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one?
The InChIKey is ZZXDWHBACHCMFL-XCYXCWHSSA-N. The full InChI is InChI=1S/C39H37F3O5/c1-25(43)23-26-15-17-27(18-16-26)24-44-47-38(39(40,41)42,30-11-3-2-4-12-30)37-45-33-21-19-28-9-5-7-13-31(28)35(33)36-32-14-8-6-10-29(32)20-22-34(36)46-37/h2-5,7,9,11-13,15-18,20,22,33,35,37H,6,8,10,14,19,21,23-24H2,1H3/t33?,35-,37?,38+/m0/s1.
What are the key properties of 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one?
1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one has a molecular weight of 642.71 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[(2R)-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl]-2,2,2-trifluoro-1-phenylethyl]peroxymethyl]phenyl]propan-2-one is sourced from PubChem (CID 59422860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).