methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate

C14H22O6S — CID 71505617

IUPACmethyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate
SMILESCOC(=O)[C@@H]1SC[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H22O6S/c1-13(2)17-7-6-21-11(12(15)16-5)10-9(8(7)18-13)19-14(3,4)20-10/h7-11H,6H2,1-5H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyPCCQRMNCQJBBIF-KAMPLNKDSA-N
MW318.39 g/mol
LogP1.32
Rot. Bonds1

About methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate

methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate (PubChem CID 71505617) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate
PubChem CID71505617
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Namemethyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate
SMILESCOC(=O)[C@@H]1SC[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H22O6S/c1-13(2)17-7-6-21-11(12(15)16-5)10-9(8(7)18-13)19-14(3,4)20-10/h7-11H,6H2,1-5H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyPCCQRMNCQJBBIF-KAMPLNKDSA-N
XLogP1.32
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 23250115

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate?
The IUPAC name of methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate (CID 71505617) is methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate?
The canonical SMILES for methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate is COC(=O)[C@@H]1SC[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate?
The InChIKey is PCCQRMNCQJBBIF-KAMPLNKDSA-N. The full InChI is InChI=1S/C14H22O6S/c1-13(2)17-7-6-21-11(12(15)16-5)10-9(8(7)18-13)19-14(3,4)20-10/h7-11H,6H2,1-5H3/t7-,8-,9+,10-,11-/m1/s1.
What are the key properties of methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate?
methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate has a molecular weight of 318.39 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate is sourced from PubChem (CID 71505617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).