[3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate

C22H36O5S — CID 11452672

IUPAC[3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CC[C@H]2C(C)(C)CCC[C@]2(C)O)C(C)O)cc1
InChIInChI=1S/C22H36O5S/c1-16-7-10-19(11-8-16)28(25,26)27-15-18(17(2)23)9-12-20-21(3,4)13-6-14-22(20,5)24/h7-8,10-11,17-18,20,23-24H,6,9,12-15H2,1-5H3/t17?,18?,20-,22-/m0/s1
InChIKeyAIGSYMJYECLZQB-IQDQWBFVSA-N
MW412.59 g/mol
LogP4.05
Rot. Bonds8

About [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate

[3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate (PubChem CID 11452672) has the molecular formula C22H36O5S and a molecular weight of 412.59 g/mol. Its IUPAC name is [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate
PubChem CID11452672
Molecular FormulaC22H36O5S
Molecular Weight412.59 g/mol
Exact Mass412.23
IUPAC Name[3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CC[C@H]2C(C)(C)CCC[C@]2(C)O)C(C)O)cc1
InChIInChI=1S/C22H36O5S/c1-16-7-10-19(11-8-16)28(25,26)27-15-18(17(2)23)9-12-20-21(3,4)13-6-14-22(20,5)24/h7-8,10-11,17-18,20,23-24H,6,9,12-15H2,1-5H3/t17?,18?,20-,22-/m0/s1
InChIKeyAIGSYMJYECLZQB-IQDQWBFVSA-N
XLogP4.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate (CID 11452672) is [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CC[C@H]2C(C)(C)CCC[C@]2(C)O)C(C)O)cc1.
What is the InChIKey of [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate?
The InChIKey is AIGSYMJYECLZQB-IQDQWBFVSA-N. The full InChI is InChI=1S/C22H36O5S/c1-16-7-10-19(11-8-16)28(25,26)27-15-18(17(2)23)9-12-20-21(3,4)13-6-14-22(20,5)24/h7-8,10-11,17-18,20,23-24H,6,9,12-15H2,1-5H3/t17?,18?,20-,22-/m0/s1.
What are the key properties of [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate?
[3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate has a molecular weight of 412.59 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[2-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]ethyl]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11452672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).