(1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one

C19H27NO5S — CID 129191574

IUPAC(1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
SMILESCCC12COC(CCCC#C[C@H]3OC(=O)N4[C@H]3CSC4(C)C)(OC1)OC2
InChIInChI=1S/C19H27NO5S/c1-4-18-11-22-19(23-12-18,24-13-18)9-7-5-6-8-15-14-10-26-17(2,3)20(14)16(21)25-15/h14-15H,4-5,7,9-13H2,1-3H3/t14-,15+,18?,19?/m0/s1
InChIKeyAJEPYPUFUYSTDD-WINGESFGSA-N
MW381.49 g/mol
LogP2.96
Rot. Bonds4

About (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one

(1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one (PubChem CID 129191574) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
PubChem CID129191574
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name(1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
SMILESCCC12COC(CCCC#C[C@H]3OC(=O)N4[C@H]3CSC4(C)C)(OC1)OC2
InChIInChI=1S/C19H27NO5S/c1-4-18-11-22-19(23-12-18,24-13-18)9-7-5-6-8-15-14-10-26-17(2,3)20(14)16(21)25-15/h14-15H,4-5,7,9-13H2,1-3H3/t14-,15+,18?,19?/m0/s1
InChIKeyAJEPYPUFUYSTDD-WINGESFGSA-N
XLogP2.96
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
The IUPAC name of (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one (CID 129191574) is (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one.
What is the SMILES notation for (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
The canonical SMILES for (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one is CCC12COC(CCCC#C[C@H]3OC(=O)N4[C@H]3CSC4(C)C)(OC1)OC2.
What is the InChIKey of (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
The InChIKey is AJEPYPUFUYSTDD-WINGESFGSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-4-18-11-22-19(23-12-18,24-13-18)9-7-5-6-8-15-14-10-26-17(2,3)20(14)16(21)25-15/h14-15H,4-5,7,9-13H2,1-3H3/t14-,15+,18?,19?/m0/s1.
What are the key properties of (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
(1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one has a molecular weight of 381.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one is sourced from PubChem (CID 129191574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).