[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate

C68H74N2O10 — CID 159100804

IUPAC[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21.CC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/2C34H37NO5/c2*1-34(2,3)33(36)39-25-15-16-27-30(21-25)38-22-28-26-9-5-6-10-29(26)40-32(31(27)28)23-11-13-24(14-12-23)37-20-19-35-17-7-4-8-18-35/h2*5-6,9-16,21,32H,4,7-8,17-20,22H2,1-3H3/t2*32-/m10/s1
InChIKeyKDGFONMJENVMCA-ZZWDSARRSA-N
MW1079.34 g/mol
LogP13.88
Rot. Bonds12

About [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate

[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate (PubChem CID 159100804) has the molecular formula C68H74N2O10 and a molecular weight of 1079.34 g/mol. Its IUPAC name is [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
PubChem CID159100804
Molecular FormulaC68H74N2O10
Molecular Weight1079.34 g/mol
Exact Mass1078.53
IUPAC Name[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21.CC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/2C34H37NO5/c2*1-34(2,3)33(36)39-25-15-16-27-30(21-25)38-22-28-26-9-5-6-10-29(26)40-32(31(27)28)23-11-13-24(14-12-23)37-20-19-35-17-7-4-8-18-35/h2*5-6,9-16,21,32H,4,7-8,17-20,22H2,1-3H3/t2*32-/m10/s1
InChIKeyKDGFONMJENVMCA-ZZWDSARRSA-N
XLogP13.88
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.34
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(5R)-8-hydroxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(11R)-8-hydroxy-11-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 161151245
tert-butyl-dimethyl-[[19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12,14,16-heptaen-5-yl]oxy]silane
CID 69314333
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575
[5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 91453957
[5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate
CID 21051968
[4-[(2S)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate;(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride
CID 158866042
[3-[4-[tert-butyl(diphenyl)silyl]oxyphenyl]-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-yl] acetate;[3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-yl] 2,2-dimethylpropanoate
CID 54437365
[8-[[2-(2,2-dimethylpropanoyloxy)-5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-8-yl]oxy]-5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 161042461
3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid
CID 150040280
1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 14751389
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
(19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
CID 44597097

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate (CID 159100804) is [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21.CC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21.
What is the InChIKey of [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is KDGFONMJENVMCA-ZZWDSARRSA-N. The full InChI is InChI=1S/2C34H37NO5/c2*1-34(2,3)33(36)39-25-15-16-27-30(21-25)38-22-28-26-9-5-6-10-29(26)40-32(31(27)28)23-11-13-24(14-12-23)37-20-19-35-17-7-4-8-18-35/h2*5-6,9-16,21,32H,4,7-8,17-20,22H2,1-3H3/t2*32-/m10/s1.
What are the key properties of [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 1079.34 g/mol, XLogP of 13.88, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 159100804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).