(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

C24H39Cl3O16S2 — CID 158843262

IUPAC(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CO)OC(C)(C)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)Cl)OC(C)(C)O[C@@H]23)O1.O=S(=O)(Cl)Cl
InChIInChI=1S/C12H19ClO8S.C12H20O6.Cl2O2S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12;1-5(2,3)4/h7-9H,5-6H2,1-4H3;7-9,13H,5-6H2,1-4H3;/t2*7-,8-,9+,12+;/m11./s1
InChIKeyIYMZYZDXGKBAME-RZTSBURASA-N
MW754.05 g/mol
LogP1.97
Rot. Bonds4

About (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol (PubChem CID 158843262) has the molecular formula C24H39Cl3O16S2 and a molecular weight of 754.05 g/mol. Its IUPAC name is (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol.

Molecular Properties

Compound Name(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
PubChem CID158843262
Molecular FormulaC24H39Cl3O16S2
Molecular Weight754.05 g/mol
Exact Mass752.07
IUPAC Name(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CO)OC(C)(C)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)Cl)OC(C)(C)O[C@@H]23)O1.O=S(=O)(Cl)Cl
InChIInChI=1S/C12H19ClO8S.C12H20O6.Cl2O2S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12;1-5(2,3)4/h7-9H,5-6H2,1-4H3;7-9,13H,5-6H2,1-4H3;/t2*7-,8-,9+,12+;/m11./s1
InChIKeyIYMZYZDXGKBAME-RZTSBURASA-N
XLogP1.97
TPSA190.04 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.05
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
The IUPAC name of (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol (CID 158843262) is (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol.
What is the SMILES notation for (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
The canonical SMILES for (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CO)OC(C)(C)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)Cl)OC(C)(C)O[C@@H]23)O1.O=S(=O)(Cl)Cl.
What is the InChIKey of (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
The InChIKey is IYMZYZDXGKBAME-RZTSBURASA-N. The full InChI is InChI=1S/C12H19ClO8S.C12H20O6.Cl2O2S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12;1-5(2,3)4/h7-9H,5-6H2,1-4H3;7-9,13H,5-6H2,1-4H3;/t2*7-,8-,9+,12+;/m11./s1.
What are the key properties of (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol has a molecular weight of 754.05 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol is sourced from PubChem (CID 158843262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).