2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

C20H35NO10S — CID 25225547

IUPAC2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCOC(=O)OC1CCCCC1
InChIInChI=1S/C20H35NO10S/c1-15(22)21-10-7-13-32(26,27)30-14-20(2,3)17(23)18(24)28-11-12-29-19(25)31-16-8-5-4-6-9-16/h16-17,23H,4-14H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyBEIKUZDBTYZISH-KRWDZBQOSA-N
MW481.56 g/mol
LogP1.28
Rot. Bonds13

About 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 25225547) has the molecular formula C20H35NO10S and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID25225547
Molecular FormulaC20H35NO10S
Molecular Weight481.56 g/mol
Exact Mass481.20
IUPAC Name2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCOC(=O)OC1CCCCC1
InChIInChI=1S/C20H35NO10S/c1-15(22)21-10-7-13-32(26,27)30-14-20(2,3)17(23)18(24)28-11-12-29-19(25)31-16-8-5-4-6-9-16/h16-17,23H,4-14H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyBEIKUZDBTYZISH-KRWDZBQOSA-N
XLogP1.28
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate
CID 54755151
[(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 25225929
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 25225547) is 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCOC(=O)OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is BEIKUZDBTYZISH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35NO10S/c1-15(22)21-10-7-13-32(26,27)30-14-20(2,3)17(23)18(24)28-11-12-29-19(25)31-16-8-5-4-6-9-16/h16-17,23H,4-14H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 481.56 g/mol, XLogP of 1.28, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 25225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).