(4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol

C19H26O8S — CID 20689669

IUPAC(4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H]2OC(C)(C)O[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1
InChIInChI=1S/C19H26O8S/c1-10-6-8-11(9-7-10)28(21,22)16(20)14-12-13(24-18(2,3)25-14)15-17(23-12)27-19(4,5)26-15/h6-9,12-17,20H,1-5H3/t12-,13-,14+,15+,16?,17+/m0/s1
InChIKeyKRSGWKYROAIDNK-CZKRYKJPSA-N
MW414.48 g/mol
LogP1.48
Rot. Bonds3

About (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol

(4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol (PubChem CID 20689669) has the molecular formula C19H26O8S and a molecular weight of 414.48 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
PubChem CID20689669
Molecular FormulaC19H26O8S
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name(4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H]2OC(C)(C)O[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1
InChIInChI=1S/C19H26O8S/c1-10-6-8-11(9-7-10)28(21,22)16(20)14-12-13(24-18(2,3)25-14)15-17(23-12)27-19(4,5)26-15/h6-9,12-17,20H,1-5H3/t12-,13-,14+,15+,16?,17+/m0/s1
InChIKeyKRSGWKYROAIDNK-CZKRYKJPSA-N
XLogP1.48
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol?
The IUPAC name of (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol (CID 20689669) is (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol.
What is the SMILES notation for (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol?
The canonical SMILES for (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol is Cc1ccc(S(=O)(=O)C(O)[C@@H]2OC(C)(C)O[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol?
The InChIKey is KRSGWKYROAIDNK-CZKRYKJPSA-N. The full InChI is InChI=1S/C19H26O8S/c1-10-6-8-11(9-7-10)28(21,22)16(20)14-12-13(24-18(2,3)25-14)15-17(23-12)27-19(4,5)26-15/h6-9,12-17,20H,1-5H3/t12-,13-,14+,15+,16?,17+/m0/s1.
What are the key properties of (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol?
(4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol has a molecular weight of 414.48 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol is sourced from PubChem (CID 20689669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).