[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate

C20H28O5S — CID 11211200

IUPAC[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate
SMILESC=CCCCOC(C)C#C[C@H](C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28O5S/c1-5-6-7-14-24-18(4)11-10-17(3)20(21)15-25-26(22,23)19-12-8-16(2)9-13-19/h5,8-9,12-13,17-18,20-21H,1,6-7,14-15H2,2-4H3/t17-,18?,20-/m0/s1
InChIKeyDZBHBFVKVYQVQX-DXCJPMOASA-N
MW380.51 g/mol
LogP3.07
Rot. Bonds10

About [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate

[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate (PubChem CID 11211200) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate
PubChem CID11211200
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate
SMILESC=CCCCOC(C)C#C[C@H](C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28O5S/c1-5-6-7-14-24-18(4)11-10-17(3)20(21)15-25-26(22,23)19-12-8-16(2)9-13-19/h5,8-9,12-13,17-18,20-21H,1,6-7,14-15H2,2-4H3/t17-,18?,20-/m0/s1
InChIKeyDZBHBFVKVYQVQX-DXCJPMOASA-N
XLogP3.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate (CID 11211200) is [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate is C=CCCCOC(C)C#C[C@H](C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate?
The InChIKey is DZBHBFVKVYQVQX-DXCJPMOASA-N. The full InChI is InChI=1S/C20H28O5S/c1-5-6-7-14-24-18(4)11-10-17(3)20(21)15-25-26(22,23)19-12-8-16(2)9-13-19/h5,8-9,12-13,17-18,20-21H,1,6-7,14-15H2,2-4H3/t17-,18?,20-/m0/s1.
What are the key properties of [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate?
[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate has a molecular weight of 380.51 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11211200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).