(1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C28H52O7S — CID 100922272

IUPAC(1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C28H52O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(29,30)21-22-23-24(33-27(2,3)32-23)25-26(31-22)35-28(4,5)34-25/h22-26H,6-21H2,1-5H3/t22-,23+,24+,25-,26-/m1/s1
InChIKeyBMMCOESSDVSCOQ-RSFKBIFASA-N
MW532.78 g/mol
LogP6.28
Rot. Bonds17

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

(1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100922272) has the molecular formula C28H52O7S and a molecular weight of 532.78 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100922272
Molecular FormulaC28H52O7S
Molecular Weight532.78 g/mol
Exact Mass532.34
IUPAC Name(1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C28H52O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(29,30)21-22-23-24(33-27(2,3)32-23)25-26(31-22)35-28(4,5)34-25/h22-26H,6-21H2,1-5H3/t22-,23+,24+,25-,26-/m1/s1
InChIKeyBMMCOESSDVSCOQ-RSFKBIFASA-N
XLogP6.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100922272) is (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCCCCCCCCCS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is BMMCOESSDVSCOQ-RSFKBIFASA-N. The full InChI is InChI=1S/C28H52O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(29,30)21-22-23-24(33-27(2,3)32-23)25-26(31-22)35-28(4,5)34-25/h22-26H,6-21H2,1-5H3/t22-,23+,24+,25-,26-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 532.78 g/mol, XLogP of 6.28, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100922272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).