tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide

C51H90N6O12S2 — CID 158319788

IUPACtris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide
SMILESC1=CCNC1.C1=NCCN1.C1=NCCO1.C1CC1.C1CCOC1.C1CSCN1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCN1.O=C1CCCO1.O=C1CCCO1.O=S1(=O)CCCC1
InChIInChI=1S/3C5H8O.C4H7NO.C4H7N.C4H8O2S.2C4H6O2.C4H8O.C3H6N2.C3H5NO.C3H7NS.C3H6/c3*6-5-3-1-2-4-5;6-4-2-1-3-5-4;1-2-4-5-3-1;5-7(6)3-1-2-4-7;2*5-4-2-1-3-6-4;1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-3-1/h3*1-4H2;1-3H2,(H,5,6);1-2,5H,3-4H2;1-4H2;2*1-3H2;1-4H2;3H,1-2H2,(H,4,5);3H,1-2H2;4H,1-3H2;1-3H2
InChIKeyGORYIAJMVKYFSN-UHFFFAOYSA-N
MW1043.44 g/mol
LogP6.18
Rot. Bonds

About tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide

tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide (PubChem CID 158319788) has the molecular formula C51H90N6O12S2 and a molecular weight of 1043.44 g/mol. Its IUPAC name is tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide.

Molecular Properties

Compound Nametris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide
PubChem CID158319788
Molecular FormulaC51H90N6O12S2
Molecular Weight1043.44 g/mol
Exact Mass1042.61
IUPAC Nametris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide
SMILESC1=CCNC1.C1=NCCN1.C1=NCCO1.C1CC1.C1CCOC1.C1CSCN1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCN1.O=C1CCCO1.O=C1CCCO1.O=S1(=O)CCCC1
InChIInChI=1S/3C5H8O.C4H7NO.C4H7N.C4H8O2S.2C4H6O2.C4H8O.C3H6N2.C3H5NO.C3H7NS.C3H6/c3*6-5-3-1-2-4-5;6-4-2-1-3-5-4;1-2-4-5-3-1;5-7(6)3-1-2-4-7;2*5-4-2-1-3-6-4;1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-3-1/h3*1-4H2;1-3H2,(H,5,6);1-2,5H,3-4H2;1-4H2;2*1-3H2;1-4H2;3H,1-2H2,(H,4,5);3H,1-2H2;4H,1-3H2;1-3H2
InChIKeyGORYIAJMVKYFSN-UHFFFAOYSA-N
XLogP6.18
TPSA246.32 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.44
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide with MolForge

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Related Compounds

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;1,4-dihydropyridine;2,5-dihydro-1H-pyrrole;1-methylidenethiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxolane;oxolan-2-one;bis(piperidine);piperidin-2-one;pyrazolidine;pyrrolidine;pyrrolidin-2-one;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
CID 159894760
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
CID 161077353
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
CID 158919852
cyclobutane;bis(cycloheptane);cyclopentane;tris(cyclopentanone);cyclopentene;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;morpholine;oxepane;oxirane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine
CID 165066252
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;4,5-dihydro-1H-imidazole;2,3-dihydro-1H-indole;4,5-dihydro-1,3-oxazole;bis(1,4-dihydropyridine);2,5-dihydro-1H-pyrrole;3,4-dihydro-2H-thiochromene;1-methylidenethiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxane;oxolane;oxolan-2-one;piperidine;piperidin-2-one;pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydroquinoline;thiane;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide;thiomorpholine
CID 160728891
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;4,5-dihydro-1H-imidazole;2,3-dihydro-1H-indole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;3,4-dihydro-2H-thiochromene;morpholine;7-oxabicyclo[2.2.1]heptane;oxane;1,3-oxazinan-2-one;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;thiane;1,3-thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide;thiomorpholine
CID 160890181
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;4,5-dihydro-1H-imidazole;2,3-dihydro-1H-indole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;3,4-dihydro-2H-thiochromene;methane;morpholine;7-oxabicyclo[2.2.1]heptane;oxane;1,3-oxazinan-2-one;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;thiane;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide;thiomorpholine
CID 160500713
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;cyclohexane;cyclohexene;cyclopentane;tris(cyclopentanone);cyclopentene;1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolane;1,4-dithiane;methane;morpholine;7-oxabicyclo[2.2.1]heptane;oxane;oxirane;oxolane;oxolan-2-one;piperidine;piperidin-2-one;4H-pyran;pyrrolidine;pyrrolidin-2-one;thiazepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;4H-thiopyran
CID 160764048
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;cyclohexane;cyclohexene;cyclopentane;tris(cyclopentanone);cyclopentene;1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,4-dithiane;morpholine;7-oxabicyclo[2.2.1]heptane;oxane;oxirane;oxolane;oxolan-2-one;piperidine;piperidin-2-one;4H-pyran;pyrrolidine;pyrrolidin-2-one;thiazepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;4H-thiopyran
CID 159227981
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine
CID 158643551
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
CID 160825660
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azetidine;cycloheptane;cyclopentane;bis(cyclopentanone);cyclopentene;cyclopropane;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;3-methylideneazepane;methylidenecycloheptane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxepane;oxetane;oxolane;oxolan-2-one;bis(piperidine);piperidin-2-one;piperidin-3-one;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine
CID 159676527

Frequently Asked Questions

What is the IUPAC name of tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide?
The IUPAC name of tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide (CID 158319788) is tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide.
What is the SMILES notation for tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide?
The canonical SMILES for tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide is C1=CCNC1.C1=NCCN1.C1=NCCO1.C1CC1.C1CCOC1.C1CSCN1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCN1.O=C1CCCO1.O=C1CCCO1.O=S1(=O)CCCC1.
What is the InChIKey of tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide?
The InChIKey is GORYIAJMVKYFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8O.C4H7NO.C4H7N.C4H8O2S.2C4H6O2.C4H8O.C3H6N2.C3H5NO.C3H7NS.C3H6/c3*6-5-3-1-2-4-5;6-4-2-1-3-5-4;1-2-4-5-3-1;5-7(6)3-1-2-4-7;2*5-4-2-1-3-6-4;1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-3-1/h3*1-4H2;1-3H2,(H,5,6);1-2,5H,3-4H2;1-4H2;2*1-3H2;1-4H2;3H,1-2H2,(H,4,5);3H,1-2H2;4H,1-3H2;1-3H2.
What are the key properties of tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide?
tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide has a molecular weight of 1043.44 g/mol, XLogP of 6.18, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclopentanone);cyclopropane;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;oxolane;bis(oxolan-2-one);pyrrolidin-2-one;1,3-thiazolidine;thiolane 1,1-dioxide is sourced from PubChem (CID 158319788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).