(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen

C19H40O5S — CID 142514509

IUPAC(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen
SMILESCC.C[C@@H]1C(=O)OC2C[C@H]3OS(C(C)(C)C)(C(C)(C)C)OC[C@H]3OC21.[H][H].[H][H]
InChIInChI=1S/C17H30O5S.C2H6.2H2/c1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;1-2;;/h10-14H,8-9H2,1-7H3;1-2H3;2*1H/t10-,11+,12?,13+,14?;;;/m0.../s1
InChIKeySFUCLHYPLJLGKH-HLHGXPQPSA-N
MW380.59 g/mol
LogP4.87
Rot. Bonds

About (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen

(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen (PubChem CID 142514509) has the molecular formula C19H40O5S and a molecular weight of 380.59 g/mol. Its IUPAC name is (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen
PubChem CID142514509
Molecular FormulaC19H40O5S
Molecular Weight380.59 g/mol
Exact Mass380.26
IUPAC Name(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen
SMILESCC.C[C@@H]1C(=O)OC2C[C@H]3OS(C(C)(C)C)(C(C)(C)C)OC[C@H]3OC21.[H][H].[H][H]
InChIInChI=1S/C17H30O5S.C2H6.2H2/c1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;1-2;;/h10-14H,8-9H2,1-7H3;1-2H3;2*1H/t10-,11+,12?,13+,14?;;;/m0.../s1
InChIKeySFUCLHYPLJLGKH-HLHGXPQPSA-N
XLogP4.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen with MolForge

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Related Compounds

(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12lambda4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 139040105
(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11lambda4-thiatricyclo[7.4.0.03,7]tridecan-5-one
CID 142514510

Frequently Asked Questions

What is the IUPAC name of (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen?
The IUPAC name of (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen (CID 142514509) is (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen.
What is the SMILES notation for (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen?
The canonical SMILES for (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen is CC.C[C@@H]1C(=O)OC2C[C@H]3OS(C(C)(C)C)(C(C)(C)C)OC[C@H]3OC21.[H][H].[H][H].
What is the InChIKey of (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen?
The InChIKey is SFUCLHYPLJLGKH-HLHGXPQPSA-N. The full InChI is InChI=1S/C17H30O5S.C2H6.2H2/c1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;1-2;;/h10-14H,8-9H2,1-7H3;1-2H3;2*1H/t10-,11+,12?,13+,14?;;;/m0.../s1.
What are the key properties of (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen?
(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen has a molecular weight of 380.59 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen is sourced from PubChem (CID 142514509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).