(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C16H26O7S2 — CID 11794950

IUPAC(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)[C@@H]2SCCC[S@]2=O)O1
InChIInChI=1S/C16H26O7S2/c1-14(2)19-8-9(21-14)10-16(17,13-24-6-5-7-25(13)18)11-12(20-10)23-15(3,4)22-11/h9-13,17H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,16-,25-/m1/s1
InChIKeySGYITQZTQWISMC-DWINTARCSA-N
MW394.51 g/mol
LogP0.96
Rot. Bonds2

About (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 11794950) has the molecular formula C16H26O7S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID11794950
Molecular FormulaC16H26O7S2
Molecular Weight394.51 g/mol
Exact Mass394.11
IUPAC Name(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)[C@@H]2SCCC[S@]2=O)O1
InChIInChI=1S/C16H26O7S2/c1-14(2)19-8-9(21-14)10-16(17,13-24-6-5-7-25(13)18)11-12(20-10)23-15(3,4)22-11/h9-13,17H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,16-,25-/m1/s1
InChIKeySGYITQZTQWISMC-DWINTARCSA-N
XLogP0.96
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 11794950) is (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)[C@@H]2SCCC[S@]2=O)O1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is SGYITQZTQWISMC-DWINTARCSA-N. The full InChI is InChI=1S/C16H26O7S2/c1-14(2)19-8-9(21-14)10-16(17,13-24-6-5-7-25(13)18)11-12(20-10)23-15(3,4)22-11/h9-13,17H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,16-,25-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 394.51 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(1R,2R)-1-oxo-1,3-dithian-2-yl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11794950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).