[5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid

C27H42N2O12S — CID 166609425

IUPAC[5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid
SMILESCC(=O)NC1C(OCCCCCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H34N2O9.C7H8O3S/c1-12(23)22-17-19(30-15(4)26)18(29-14(3)25)16(11-28-13(2)24)31-20(17)27-10-8-6-5-7-9-21;1-6-2-4-7(5-3-6)11(8,9)10/h16-20H,5-11,21H2,1-4H3,(H,22,23);2-5H,1H3,(H,8,9,10)
InChIKeyJUWGQUVRUMWBGX-UHFFFAOYSA-N
MW618.70 g/mol
LogP1.42
Rot. Bonds13

About [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid

[5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid (PubChem CID 166609425) has the molecular formula C27H42N2O12S and a molecular weight of 618.70 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid
PubChem CID166609425
Molecular FormulaC27H42N2O12S
Molecular Weight618.70 g/mol
Exact Mass618.25
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid
SMILESCC(=O)NC1C(OCCCCCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H34N2O9.C7H8O3S/c1-12(23)22-17-19(30-15(4)26)18(29-14(3)25)16(11-28-13(2)24)31-20(17)27-10-8-6-5-7-9-21;1-6-2-4-7(5-3-6)11(8,9)10/h16-20H,5-11,21H2,1-4H3,(H,22,23);2-5H,1H3,(H,8,9,10)
InChIKeyJUWGQUVRUMWBGX-UHFFFAOYSA-N
XLogP1.42
TPSA206.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
CID 70583222
[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 98106301
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 162711211
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 169492935
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid (CID 166609425) is [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid is CC(=O)NC1C(OCCCCCCN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid?
The InChIKey is JUWGQUVRUMWBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O9.C7H8O3S/c1-12(23)22-17-19(30-15(4)26)18(29-14(3)25)16(11-28-13(2)24)31-20(17)27-10-8-6-5-7-9-21;1-6-2-4-7(5-3-6)11(8,9)10/h16-20H,5-11,21H2,1-4H3,(H,22,23);2-5H,1H3,(H,8,9,10).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid?
[5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid has a molecular weight of 618.70 g/mol, XLogP of 1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-(6-aminohexoxy)oxan-2-yl]methyl acetate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 166609425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).