2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate

C24H36O7S — CID 88623255

IUPAC2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
SMILESCCO[C@@H]1C[C@H](OCC2CCCCC2)[C@H]2COC1(CCOS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C24H36O7S/c1-3-27-23-15-21(28-16-19-7-5-4-6-8-19)22-17-29-24(23,31-22)13-14-30-32(25,26)20-11-9-18(2)10-12-20/h9-12,19,21-23H,3-8,13-17H2,1-2H3/t21-,22+,23+,24?/m0/s1
InChIKeyNRXKWHOYQARQEG-DVZSQSHLSA-N
MW468.61 g/mol
LogP3.98
Rot. Bonds10

About 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate

2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 88623255) has the molecular formula C24H36O7S and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
PubChem CID88623255
Molecular FormulaC24H36O7S
Molecular Weight468.61 g/mol
Exact Mass468.22
IUPAC Name2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
SMILESCCO[C@@H]1C[C@H](OCC2CCCCC2)[C@H]2COC1(CCOS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C24H36O7S/c1-3-27-23-15-21(28-16-19-7-5-4-6-8-19)22-17-29-24(23,31-22)13-14-30-32(25,26)20-11-9-18(2)10-12-20/h9-12,19,21-23H,3-8,13-17H2,1-2H3/t21-,22+,23+,24?/m0/s1
InChIKeyNRXKWHOYQARQEG-DVZSQSHLSA-N
XLogP3.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate (CID 88623255) is 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate is CCO[C@@H]1C[C@H](OCC2CCCCC2)[C@H]2COC1(CCOS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is NRXKWHOYQARQEG-DVZSQSHLSA-N. The full InChI is InChI=1S/C24H36O7S/c1-3-27-23-15-21(28-16-19-7-5-4-6-8-19)22-17-29-24(23,31-22)13-14-30-32(25,26)20-11-9-18(2)10-12-20/h9-12,19,21-23H,3-8,13-17H2,1-2H3/t21-,22+,23+,24?/m0/s1.
What are the key properties of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 468.61 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88623255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).