[(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

C16H25IO7S — CID 102420938

IUPAC[(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCCCCSC(=O)O[C@H](CI)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H25IO7S/c1-5-6-7-25-15(19)21-10(8-17)11-12(20-9(2)18)13-14(22-11)24-16(3,4)23-13/h10-14H,5-8H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFEAWMRMOHWFJND-RKQHYHRCSA-N
MW488.34 g/mol
LogP3.27
Rot. Bonds7

About [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

[(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 102420938) has the molecular formula C16H25IO7S and a molecular weight of 488.34 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID102420938
Molecular FormulaC16H25IO7S
Molecular Weight488.34 g/mol
Exact Mass488.04
IUPAC Name[(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCCCCSC(=O)O[C@H](CI)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H25IO7S/c1-5-6-7-25-15(19)21-10(8-17)11-12(20-9(2)18)13-14(22-11)24-16(3,4)23-13/h10-14H,5-8H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFEAWMRMOHWFJND-RKQHYHRCSA-N
XLogP3.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate with MolForge

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Related Compounds

[(3aR,5S,6S,6aR)-5-[(1S)-2-[[(2S)-2-[(3aR,5S,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl]disulfanyl]-1-acetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10651711
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 41154415
[(2R)-2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
CID 14077994
[(3aR,5S,6S,6aR)-5-[(1R)-1-amino-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 101487207
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 100942208
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate
CID 101221240
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 102420938) is [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CCCCSC(=O)O[C@H](CI)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is FEAWMRMOHWFJND-RKQHYHRCSA-N. The full InChI is InChI=1S/C16H25IO7S/c1-5-6-7-25-15(19)21-10(8-17)11-12(20-9(2)18)13-14(22-11)24-16(3,4)23-13/h10-14H,5-8H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 488.34 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-5-[(1S)-1-butylsulfanylcarbonyloxy-2-iodoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 102420938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).