2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate

C22H30O7S — CID 11732879

IUPAC2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate
SMILESC=C1[C@@H]2CC(=O)[C@@H]([C@@H](C)[C@@H]2COCOC)[C@]1(O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30O7S/c1-14-5-7-17(8-6-14)30(25,26)29-10-9-22(24)16(3)18-11-20(23)21(22)15(2)19(18)12-28-13-27-4/h5-8,15,18-19,21,24H,3,9-13H2,1-2,4H3/t15-,18-,19-,21+,22-/m0/s1
InChIKeyOAPCCLCMZKSJLQ-GKYSZPLNSA-N
MW438.54 g/mol
LogP2.47
Rot. Bonds9

About 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate

2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate (PubChem CID 11732879) has the molecular formula C22H30O7S and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate
PubChem CID11732879
Molecular FormulaC22H30O7S
Molecular Weight438.54 g/mol
Exact Mass438.17
IUPAC Name2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate
SMILESC=C1[C@@H]2CC(=O)[C@@H]([C@@H](C)[C@@H]2COCOC)[C@]1(O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30O7S/c1-14-5-7-17(8-6-14)30(25,26)29-10-9-22(24)16(3)18-11-20(23)21(22)15(2)19(18)12-28-13-27-4/h5-8,15,18-19,21,24H,3,9-13H2,1-2,4H3/t15-,18-,19-,21+,22-/m0/s1
InChIKeyOAPCCLCMZKSJLQ-GKYSZPLNSA-N
XLogP2.47
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate (CID 11732879) is 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate is C=C1[C@@H]2CC(=O)[C@@H]([C@@H](C)[C@@H]2COCOC)[C@]1(O)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is OAPCCLCMZKSJLQ-GKYSZPLNSA-N. The full InChI is InChI=1S/C22H30O7S/c1-14-5-7-17(8-6-14)30(25,26)29-10-9-22(24)16(3)18-11-20(23)21(22)15(2)19(18)12-28-13-27-4/h5-8,15,18-19,21,24H,3,9-13H2,1-2,4H3/t15-,18-,19-,21+,22-/m0/s1.
What are the key properties of 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate?
2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 438.54 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11732879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).