[(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid

C21H34O6S — CID 59594974

IUPAC[(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid
SMILESCC(=O)OCC1C[C@H]2C[C@H]1C(C)C2C1C(C)[C@@H]2CC(COCS(=O)(=O)O)[C@@H]1C2
InChIInChI=1S/C21H34O6S/c1-11-14-4-16(8-26-10-28(23,24)25)19(6-14)21(11)20-12(2)18-7-15(20)5-17(18)9-27-13(3)22/h11-12,14-21H,4-10H2,1-3H3,(H,23,24,25)/t11?,12?,14-,15+,16?,17?,18+,19+,20?,21?/m1/s1
InChIKeyFEMXNWMJBANJQL-GYHZJQCTSA-N
MW414.56 g/mol
LogP3.23
Rot. Bonds7

About [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid

[(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid (PubChem CID 59594974) has the molecular formula C21H34O6S and a molecular weight of 414.56 g/mol. Its IUPAC name is [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid.

Molecular Properties

Compound Name[(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid
PubChem CID59594974
Molecular FormulaC21H34O6S
Molecular Weight414.56 g/mol
Exact Mass414.21
IUPAC Name[(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid
SMILESCC(=O)OCC1C[C@H]2C[C@H]1C(C)C2C1C(C)[C@@H]2CC(COCS(=O)(=O)O)[C@@H]1C2
InChIInChI=1S/C21H34O6S/c1-11-14-4-16(8-26-10-28(23,24)25)19(6-14)21(11)20-12(2)18-7-15(20)5-17(18)9-27-13(3)22/h11-12,14-21H,4-10H2,1-3H3,(H,23,24,25)/t11?,12?,14-,15+,16?,17?,18+,19+,20?,21?/m1/s1
InChIKeyFEMXNWMJBANJQL-GYHZJQCTSA-N
XLogP3.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid with MolForge

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Related Compounds

[(1R,4R)-6-[(1S,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid
CID 88999316
(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl acetate
CID 126489359
2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane
CID 161045871
(6-fluoro-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 138975026
[(1R,4R)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl butanoate
CID 70995611
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
methyl (9-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl carbonate
CID 156801086
2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane
CID 162484498
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 158001966
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid?
The IUPAC name of [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid (CID 59594974) is [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid.
What is the SMILES notation for [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid?
The canonical SMILES for [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid is CC(=O)OCC1C[C@H]2C[C@H]1C(C)C2C1C(C)[C@@H]2CC(COCS(=O)(=O)O)[C@@H]1C2.
What is the InChIKey of [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid?
The InChIKey is FEMXNWMJBANJQL-GYHZJQCTSA-N. The full InChI is InChI=1S/C21H34O6S/c1-11-14-4-16(8-26-10-28(23,24)25)19(6-14)21(11)20-12(2)18-7-15(20)5-17(18)9-27-13(3)22/h11-12,14-21H,4-10H2,1-3H3,(H,23,24,25)/t11?,12?,14-,15+,16?,17?,18+,19+,20?,21?/m1/s1.
What are the key properties of [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid?
[(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid has a molecular weight of 414.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid is sourced from PubChem (CID 59594974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).