2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate

C19H26O7S — CID 88913777

IUPAC2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2O[C@@H]3C[C@@]2(O)C[C@H]2OC(C)(C)OC32)cc1
InChIInChI=1S/C19H26O7S/c1-12-4-6-13(7-5-12)27(21,22)23-9-8-16-19(20)10-14(24-16)17-15(11-19)25-18(2,3)26-17/h4-7,14-17,20H,8-11H2,1-3H3/t14-,15-,16+,17?,19-/m1/s1
InChIKeyMYMPLWMHQOBUDB-RDCJPKHASA-N
MW398.48 g/mol
LogP1.90
Rot. Bonds5

About 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate

2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 88913777) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate
PubChem CID88913777
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2O[C@@H]3C[C@@]2(O)C[C@H]2OC(C)(C)OC32)cc1
InChIInChI=1S/C19H26O7S/c1-12-4-6-13(7-5-12)27(21,22)23-9-8-16-19(20)10-14(24-16)17-15(11-19)25-18(2,3)26-17/h4-7,14-17,20H,8-11H2,1-3H3/t14-,15-,16+,17?,19-/m1/s1
InChIKeyMYMPLWMHQOBUDB-RDCJPKHASA-N
XLogP1.90
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
[(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 10337553
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(3aR,5S,6S,6aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 129437979
2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 101221755
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate (CID 88913777) is 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H]2O[C@@H]3C[C@@]2(O)C[C@H]2OC(C)(C)OC32)cc1.
What is the InChIKey of 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is MYMPLWMHQOBUDB-RDCJPKHASA-N. The full InChI is InChI=1S/C19H26O7S/c1-12-4-6-13(7-5-12)27(21,22)23-9-8-16-19(20)10-14(24-16)17-15(11-19)25-18(2,3)26-17/h4-7,14-17,20H,8-11H2,1-3H3/t14-,15-,16+,17?,19-/m1/s1.
What are the key properties of 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate?
2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 398.48 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88913777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).