[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate

C18H26O4S — CID 10936684

IUPAC[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCC[C@@]12O[C@]1(C)CC[C@@H]2OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O4S/c1-4-5-6-12-18-16(11-13-17(18,3)22-18)21-23(19,20)15-9-7-14(2)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyZKBIAHILDIPDFN-KSZLIROESA-N
MW338.47 g/mol
LogP3.97
Rot. Bonds7

About [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate

[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10936684) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
PubChem CID10936684
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCC[C@@]12O[C@]1(C)CC[C@@H]2OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O4S/c1-4-5-6-12-18-16(11-13-17(18,3)22-18)21-23(19,20)15-9-7-14(2)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyZKBIAHILDIPDFN-KSZLIROESA-N
XLogP3.97
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
CID 10448022
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[(1S,2R,5S)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10925989
[(1S,3S)-3-methyl-2-oxo-3-pentylcyclopentyl] 4-methoxybenzenesulfonate
CID 10959173
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 51350595
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
CID 10545821
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate (CID 10936684) is [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate is CCCCC[C@@]12O[C@]1(C)CC[C@@H]2OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is ZKBIAHILDIPDFN-KSZLIROESA-N. The full InChI is InChI=1S/C18H26O4S/c1-4-5-6-12-18-16(11-13-17(18,3)22-18)21-23(19,20)15-9-7-14(2)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3/t16-,17+,18-/m0/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 338.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10936684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).