[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate

C16H24O6S — CID 134941052

IUPAC[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate
SMILESCOC(C[C@@H](O)/C=C/CCOS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C16H24O6S/c1-13-7-9-15(10-8-13)23(18,19)22-11-5-4-6-14(17)12-16(20-2)21-3/h4,6-10,14,16-17H,5,11-12H2,1-3H3/b6-4+/t14-/m0/s1
InChIKeyRNQVBAMDBWFOSP-YVZNUBBCSA-N
MW344.43 g/mol
LogP2.02
Rot. Bonds10

About [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate

[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate (PubChem CID 134941052) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate
PubChem CID134941052
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate
SMILESCOC(C[C@@H](O)/C=C/CCOS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C16H24O6S/c1-13-7-9-15(10-8-13)23(18,19)22-11-5-4-6-14(17)12-16(20-2)21-3/h4,6-10,14,16-17H,5,11-12H2,1-3H3/b6-4+/t14-/m0/s1
InChIKeyRNQVBAMDBWFOSP-YVZNUBBCSA-N
XLogP2.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate
CID 146018306
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148298
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
CID 19349103
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate
CID 169074608

Frequently Asked Questions

What is the IUPAC name of [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate (CID 134941052) is [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate is COC(C[C@@H](O)/C=C/CCOS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is RNQVBAMDBWFOSP-YVZNUBBCSA-N. The full InChI is InChI=1S/C16H24O6S/c1-13-7-9-15(10-8-13)23(18,19)22-11-5-4-6-14(17)12-16(20-2)21-3/h4,6-10,14,16-17H,5,11-12H2,1-3H3/b6-4+/t14-/m0/s1.
What are the key properties of [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate?
[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 344.43 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134941052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).