(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C18H32N2O4S — CID 136721428

IUPAC(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCC/N=C1/N[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)CS1
InChIInChI=1S/C18H32N2O4S/c1-4-5-6-7-8-9-10-19-17-20-12(11-25-17)14-13(21)15-16(22-14)24-18(2,3)23-15/h12-16,21H,4-11H2,1-3H3,(H,19,20)/t12-,13-,14-,15+,16+/m0/s1
InChIKeyBSCNHBVWFHNXLC-RFBLXINOSA-N
MW372.53 g/mol
LogP2.65
Rot. Bonds8

About (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 136721428) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID136721428
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC Name(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCC/N=C1/N[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)CS1
InChIInChI=1S/C18H32N2O4S/c1-4-5-6-7-8-9-10-19-17-20-12(11-25-17)14-13(21)15-16(22-14)24-18(2,3)23-15/h12-16,21H,4-11H2,1-3H3,(H,19,20)/t12-,13-,14-,15+,16+/m0/s1
InChIKeyBSCNHBVWFHNXLC-RFBLXINOSA-N
XLogP2.65
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

4-ethyl-N-pentyl-1,3-thiazolidin-2-imine
CID 135934584
(4R)-4-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidin-2-one
CID 11356990
4-ethyl-N-octyl-1,3-thiazinan-2-imine
CID 136933398
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801
2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642
4-ethyl-N-hexyl-4-methyl-1,3-thiazinan-2-imine
CID 136757061
(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
CID 53388266
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 136721428) is (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CCCCCCCC/N=C1/N[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)CS1.
What is the InChIKey of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is BSCNHBVWFHNXLC-RFBLXINOSA-N. The full InChI is InChI=1S/C18H32N2O4S/c1-4-5-6-7-8-9-10-19-17-20-12(11-25-17)14-13(21)15-16(22-14)24-18(2,3)23-15/h12-16,21H,4-11H2,1-3H3,(H,19,20)/t12-,13-,14-,15+,16+/m0/s1.
What are the key properties of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 372.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(4R)-2-octylimino-1,3-thiazolidin-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 136721428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).