[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate

C24H39NO9 — CID 124835775

IUPAC[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H39NO9/c1-12(2)18-9-8-13(3)10-19(18)33-24-21(25-14(4)26)23(32-17(7)29)22(31-16(6)28)20(34-24)11-30-15(5)27/h12-13,18-24H,8-11H2,1-7H3,(H,25,26)/t13-,18-,19-,20-,21+,22+,23-,24-/m1/s1
InChIKeySHMLRWVBTJRTCU-RDELPSFTSA-N
MW485.57 g/mol
LogP2.12
Rot. Bonds8

About [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate (PubChem CID 124835775) has the molecular formula C24H39NO9 and a molecular weight of 485.57 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate
PubChem CID124835775
Molecular FormulaC24H39NO9
Molecular Weight485.57 g/mol
Exact Mass485.26
IUPAC Name[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H39NO9/c1-12(2)18-9-8-13(3)10-19(18)33-24-21(25-14(4)26)23(32-17(7)29)22(31-16(6)28)20(34-24)11-30-15(5)27/h12-13,18-24H,8-11H2,1-7H3,(H,25,26)/t13-,18-,19-,20-,21+,22+,23-,24-/m1/s1
InChIKeySHMLRWVBTJRTCU-RDELPSFTSA-N
XLogP2.12
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
CID 42560552
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
CID 7177830
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 3550023
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168830758
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate (CID 124835775) is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is SHMLRWVBTJRTCU-RDELPSFTSA-N. The full InChI is InChI=1S/C24H39NO9/c1-12(2)18-9-8-13(3)10-19(18)33-24-21(25-14(4)26)23(32-17(7)29)22(31-16(6)28)20(34-24)11-30-15(5)27/h12-13,18-24H,8-11H2,1-7H3,(H,25,26)/t13-,18-,19-,20-,21+,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 485.57 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124835775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).