[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate

C24H35NO8 — CID 70508175

IUPAC[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCCCCCN[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35NO8/c1-5-6-10-13-25-21-23(32-18(4)28)22(31-17(3)27)20(15-29-16(2)26)33-24(21)30-14-19-11-8-7-9-12-19/h7-9,11-12,20-25H,5-6,10,13-15H2,1-4H3/t20-,21+,22-,23-,24+/m1/s1
InChIKeyJKZFHACKWPPQSS-HUUMMWPTSA-N
MW465.54 g/mol
LogP2.50
Rot. Bonds12

About [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 70508175) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID70508175
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCCCCCN[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35NO8/c1-5-6-10-13-25-21-23(32-18(4)28)22(31-17(3)27)20(15-29-16(2)26)33-24(21)30-14-19-11-8-7-9-12-19/h7-9,11-12,20-25H,5-6,10,13-15H2,1-4H3/t20-,21+,22-,23-,24+/m1/s1
InChIKeyJKZFHACKWPPQSS-HUUMMWPTSA-N
XLogP2.50
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70492027
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate (CID 70508175) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate is CCCCCN[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is JKZFHACKWPPQSS-HUUMMWPTSA-N. The full InChI is InChI=1S/C24H35NO8/c1-5-6-10-13-25-21-23(32-18(4)28)22(31-17(3)27)20(15-29-16(2)26)33-24(21)30-14-19-11-8-7-9-12-19/h7-9,11-12,20-25H,5-6,10,13-15H2,1-4H3/t20-,21+,22-,23-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 465.54 g/mol, XLogP of 2.50, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 70508175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).