(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

C16H26O5S — CID 139040105

IUPAC(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC(C)(C)S1(C(C)(C)C)OC[C@H]2O[C@H]3[C@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34
InChIInChI=1S/C16H26O5S/c1-15(2,3)22(16(4,5)6)18-7-8-11(21-22)13-9-10(12(9)19-8)14(17)20-13/h8-13H,7H2,1-6H3/t8-,9-,10+,11-,12-,13-/m1/s1
InChIKeyIFMPTOWRELIEDI-OJEZURLMSA-N
MW330.45 g/mol
LogP2.57
Rot. Bonds

About (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (PubChem CID 139040105) has the molecular formula C16H26O5S and a molecular weight of 330.45 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
PubChem CID139040105
Molecular FormulaC16H26O5S
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Name(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC(C)(C)S1(C(C)(C)C)OC[C@H]2O[C@H]3[C@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34
InChIInChI=1S/C16H26O5S/c1-15(2,3)22(16(4,5)6)18-7-8-11(21-22)13-9-10(12(9)19-8)14(17)20-13/h8-13H,7H2,1-6H3/t8-,9-,10+,11-,12-,13-/m1/s1
InChIKeyIFMPTOWRELIEDI-OJEZURLMSA-N
XLogP2.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11lambda4-thiatricyclo[7.4.0.03,7]tridecan-5-one;ethane;molecular hydrogen
CID 142514509
(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 11278837
(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 11313404
(1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 102378011
(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 (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The IUPAC name of (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (CID 139040105) is (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.
What is the SMILES notation for (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The canonical SMILES for (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is CC(C)(C)S1(C(C)(C)C)OC[C@H]2O[C@H]3[C@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34.
What is the InChIKey of (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The InChIKey is IFMPTOWRELIEDI-OJEZURLMSA-N. The full InChI is InChI=1S/C16H26O5S/c1-15(2,3)22(16(4,5)6)18-7-8-11(21-22)13-9-10(12(9)19-8)14(17)20-13/h8-13H,7H2,1-6H3/t8-,9-,10+,11-,12-,13-/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
(1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one has a molecular weight of 330.45 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12λ4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is sourced from PubChem (CID 139040105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).