[(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

C16H22O7S2 — CID 44521431

IUPAC[(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1CSC/C=C\CSC(=O)O1
InChIInChI=1S/C16H22O7S2/c1-9(17)19-12-11(21-14-13(12)22-16(2,3)23-14)10-8-24-6-4-5-7-25-15(18)20-10/h4-5,10-14H,6-8H2,1-3H3/b5-4-/t10-,11+,12-,13+,14+/m0/s1
InChIKeyRSSKZZCECXCZMA-CSALQAEFSA-N
MW390.48 g/mol
LogP2.34
Rot. Bonds2

About [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

[(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 44521431) has the molecular formula C16H22O7S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID44521431
Molecular FormulaC16H22O7S2
Molecular Weight390.48 g/mol
Exact Mass390.08
IUPAC Name[(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1CSC/C=C\CSC(=O)O1
InChIInChI=1S/C16H22O7S2/c1-9(17)19-12-11(21-14-13(12)22-16(2,3)23-14)10-8-24-6-4-5-7-25-15(18)20-10/h4-5,10-14H,6-8H2,1-3H3/b5-4-/t10-,11+,12-,13+,14+/m0/s1
InChIKeyRSSKZZCECXCZMA-CSALQAEFSA-N
XLogP2.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate with MolForge

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Related Compounds

[(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
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(3aR,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-yl] carbamate
CID 101174255
[(3aR,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-yl] 2-phenylacetate
CID 101174251
[(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
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-oxochromene-3-carboxylate
CID 74665510
[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51032932
5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione
CID 134917378
[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 95796264
[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 11898758

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 44521431) is [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1CSC/C=C\CSC(=O)O1.
What is the InChIKey of [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is RSSKZZCECXCZMA-CSALQAEFSA-N. The full InChI is InChI=1S/C16H22O7S2/c1-9(17)19-12-11(21-14-13(12)22-16(2,3)23-14)10-8-24-6-4-5-7-25-15(18)20-10/h4-5,10-14H,6-8H2,1-3H3/b5-4-/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5Z,10R)-2-oxo-4,7,9,10-tetrahydro-1,3,8-oxadithiecin-10-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 44521431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).