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

C17H30O5S — CID 142514510

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
SMILESC[C@@H]1C(=O)OC2C[C@H]3OS(C(C)(C)C)(C(C)(C)C)OC[C@H]3OC21
InChIInChI=1S/C17H30O5S/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/h10-14H,8-9H2,1-7H3/t10-,11+,12?,13+,14?/m0/s1
InChIKeyMQAKOJGXZFIHSW-GDYUJFBMSA-N
MW346.49 g/mol
LogP3.35
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

(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one (PubChem CID 142514510) has the molecular formula C17H30O5S and a molecular weight of 346.49 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.

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
PubChem CID142514510
Molecular FormulaC17H30O5S
Molecular Weight346.49 g/mol
Exact Mass346.18
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
SMILESC[C@@H]1C(=O)OC2C[C@H]3OS(C(C)(C)C)(C(C)(C)C)OC[C@H]3OC21
InChIInChI=1S/C17H30O5S/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/h10-14H,8-9H2,1-7H3/t10-,11+,12?,13+,14?/m0/s1
InChIKeyMQAKOJGXZFIHSW-GDYUJFBMSA-N
XLogP3.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.35
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 with MolForge

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Launch Full Analysis

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;ethane;molecular hydrogen
CID 142514509

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?
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 (CID 142514510) 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.
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?
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 is C[C@@H]1C(=O)OC2C[C@H]3OS(C(C)(C)C)(C(C)(C)C)OC[C@H]3OC21.
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?
The InChIKey is MQAKOJGXZFIHSW-GDYUJFBMSA-N. The full InChI is InChI=1S/C17H30O5S/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/h10-14H,8-9H2,1-7H3/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?
(1R,4S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11λ4-thiatricyclo[7.4.0.03,7]tridecan-5-one has a molecular weight of 346.49 g/mol, XLogP of 3.35, 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 is sourced from PubChem (CID 142514510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).