2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C20H28O6S — CID 118233238

IUPAC2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCC2CC3C=C[C@H]32)cc1
InChIInChI=1S/C20H28O6S/c1-16-2-5-19(6-3-16)27(21,22)26-13-12-24-9-8-23-10-11-25-15-18-14-17-4-7-20(17)18/h2-7,17-18,20H,8-15H2,1H3/t17?,18?,20-/m1/s1
InChIKeyDUTAZSVUEIWBNT-AFMYVXGZSA-N
MW396.51 g/mol
LogP2.57
Rot. Bonds13

About 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 118233238) has the molecular formula C20H28O6S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID118233238
Molecular FormulaC20H28O6S
Molecular Weight396.51 g/mol
Exact Mass396.16
IUPAC Name2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCC2CC3C=C[C@H]32)cc1
InChIInChI=1S/C20H28O6S/c1-16-2-5-19(6-3-16)27(21,22)26-13-12-24-9-8-23-10-11-25-15-18-14-17-4-7-20(17)18/h2-7,17-18,20H,8-15H2,1H3/t17?,18?,20-/m1/s1
InChIKeyDUTAZSVUEIWBNT-AFMYVXGZSA-N
XLogP2.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87060474
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 118233238) is 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCC2CC3C=C[C@H]32)cc1.
What is the InChIKey of 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is DUTAZSVUEIWBNT-AFMYVXGZSA-N. The full InChI is InChI=1S/C20H28O6S/c1-16-2-5-19(6-3-16)27(21,22)26-13-12-24-9-8-23-10-11-25-15-18-14-17-4-7-20(17)18/h2-7,17-18,20H,8-15H2,1H3/t17?,18?,20-/m1/s1.
What are the key properties of 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 396.51 g/mol, XLogP of 2.57, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(1R)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118233238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).