2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride

C13H21ClO7S — CID 134927745

IUPAC2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CCS(=O)(=O)Cl)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21ClO7S/c1-12(2)18-8-7(5-6-22(14,15)16)17-11-10(9(8)19-12)20-13(3,4)21-11/h7-11H,5-6H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyVKSBFJCGKVJWGR-ZKKRXERASA-N
MW356.82 g/mol
LogP1.34
Rot. Bonds3

About 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride

2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride (PubChem CID 134927745) has the molecular formula C13H21ClO7S and a molecular weight of 356.82 g/mol. Its IUPAC name is 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride
PubChem CID134927745
Molecular FormulaC13H21ClO7S
Molecular Weight356.82 g/mol
Exact Mass356.07
IUPAC Name2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CCS(=O)(=O)Cl)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21ClO7S/c1-12(2)18-8-7(5-6-22(14,15)16)17-11-10(9(8)19-12)20-13(3,4)21-11/h7-11H,5-6H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyVKSBFJCGKVJWGR-ZKKRXERASA-N
XLogP1.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride?
The IUPAC name of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride (CID 134927745) is 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride?
The canonical SMILES for 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CCS(=O)(=O)Cl)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride?
The InChIKey is VKSBFJCGKVJWGR-ZKKRXERASA-N. The full InChI is InChI=1S/C13H21ClO7S/c1-12(2)18-8-7(5-6-22(14,15)16)17-11-10(9(8)19-12)20-13(3,4)21-11/h7-11H,5-6H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride?
2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride has a molecular weight of 356.82 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanesulfonyl chloride is sourced from PubChem (CID 134927745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).