(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C17H30N2O4S — CID 136969031

IUPAC(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)OCCC3CCCCC3)O[C@@H]2S1
InChIInChI=1S/C17H30N2O4S/c1-10(22-9-8-11-6-4-3-5-7-11)15-14(21)13(20)12-16(23-15)24-17(18-2)19-12/h10-16,20-21H,3-9H2,1-2H3,(H,18,19)/t10-,12+,13+,14-,15+,16+/m0/s1
InChIKeyALHIFSXBTBLGOZ-JOSVURMMSA-N
MW358.50 g/mol
LogP1.50
Rot. Bonds5

About (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136969031) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136969031
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Name(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)OCCC3CCCCC3)O[C@@H]2S1
InChIInChI=1S/C17H30N2O4S/c1-10(22-9-8-11-6-4-3-5-7-11)15-14(21)13(20)12-16(23-15)24-17(18-2)19-12/h10-16,20-21H,3-9H2,1-2H3,(H,18,19)/t10-,12+,13+,14-,15+,16+/m0/s1
InChIKeyALHIFSXBTBLGOZ-JOSVURMMSA-N
XLogP1.50
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 136969031) is (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)OCCC3CCCCC3)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is ALHIFSXBTBLGOZ-JOSVURMMSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-10(22-9-8-11-6-4-3-5-7-11)15-14(21)13(20)12-16(23-15)24-17(18-2)19-12/h10-16,20-21H,3-9H2,1-2H3,(H,18,19)/t10-,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 358.50 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-[(1S)-1-(2-cyclohexylethoxy)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136969031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).