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

C146H273N11O22S6 — CID 160764048

About 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

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 (PubChem CID 160764048) has the molecular formula C146H273N11O22S6 and a molecular weight of 2727.25 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160764048
• Molecular Formula: C146H273N11O22S6
• Molecular Weight: 2727.25 g/mol
• Exact Mass: 2724.89
• IUPAC Name: 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
• SMILES: C.C.C.C.C.C.C1=CCCC1.C1=CCCCC1.C1=COC=CC1.C1=CSC=CC1.C1=NCCC1.C1=NCCO1.C1CC2CCC1O2.C1CCCC1.C1CCCCC1.C1CCN2CCCCC2C1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCSC1.C1CN2CCC1NC2.C1CO1.C1COCCN1.C1COCO1.C1CSCCS1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCCN1.O=C1CCCN1.O=C1CCCO1.O=S1(=O)CCCC1.O=S1(=O)CCCCCN1.c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H17N.C8H8O2.C6H12N2.C6H10O.C6H12.C6H10.C5H11NO2S.C5H9NO.C5H11N.C5H10O.C5H6O.3C5H8O.C5H6S.C5H10.C5H8.C4H9NO.C4H7NO.C4H9N.C4H7N.C4H8O2S.C4H6O2.C4H8O.C4H8S2.C4H8S.C3H5NO.C3H6O2.C2H4O.6CH4/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-8-4-2-6(1)7-5-8;1-2-6-4-3-5(1)7-6;2*1-2-4-6-5-3-1;7-9(8)5-3-1-2-4-6-9;7-5-3-1-2-4-6-5;3*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;2*1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-3-1;;;;;;/h9H,1-8H2;1-4H,5-6H2;6-7H,1-5H2;5-6H,1-4H2;1-6H2;1-2H,3-6H2;6H,1-5H2;1-4H2,(H,6,7);6H,1-5H2;1-5H2;2-5H,1H2;3*1-4H2;2-5H,1H2;1-5H2;1-2H,3-5H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;3H,1-2,4H2;1-4H2;1-3H2;1-4H2;1-4H2;1-4H2;3H,1-2H2;1-3H2;1-2H2;6*1H4
• InChIKey: RYLIIZSUROQTMH-UHFFFAOYSA-N
• XLogP: 31.14
• TPSA: 400.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.25
LogP ≤ 5	31.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.C.C.C.C1=CCCC1.C1=CCCCC1.C1=COC=CC1.C1=CSC=CC1.C1=NCCC1.C1=NCCO1.C1CC2CCC1O2.C1CCCC1.C1CCCCC1.C1CCN2CCCCC2C1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCSC1.C1CN2CCC1NC2.C1CO1.C1COCCN1.C1COCO1.C1CSCCS1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCCN1.O=C1CCCN1.O=C1CCCO1.O=S1(=O)CCCC1.O=S1(=O)CCCCCN1.c1ccc2c(c1)OCCO2.

What is the InChIKey of 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?

The InChIKey is RYLIIZSUROQTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C8H8O2.C6H12N2.C6H10O.C6H12.C6H10.C5H11NO2S.C5H9NO.C5H11N.C5H10O.C5H6O.3C5H8O.C5H6S.C5H10.C5H8.C4H9NO.C4H7NO.C4H9N.C4H7N.C4H8O2S.C4H6O2.C4H8O.C4H8S2.C4H8S.C3H5NO.C3H6O2.C2H4O.6CH4/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-8-4-2-6(1)7-5-8;1-2-6-4-3-5(1)7-6;2*1-2-4-6-5-3-1;7-9(8)5-3-1-2-4-6-9;7-5-3-1-2-4-6-5;3*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;2*1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-3-1;;;;;;/h9H,1-8H2;1-4H,5-6H2;6-7H,1-5H2;5-6H,1-4H2;1-6H2;1-2H,3-6H2;6H,1-5H2;1-4H2,(H,6,7);6H,1-5H2;1-5H2;2-5H,1H2;3*1-4H2;2-5H,1H2;1-5H2;1-2H,3-5H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;3H,1-2,4H2;1-4H2;1-3H2;1-4H2;1-4H2;1-4H2;3H,1-2H2;1-3H2;1-2H2;6*1H4.

What are the key properties of 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?

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 has a molecular weight of 2727.25 g/mol, XLogP of 31.14, 0 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160764048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).