[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate

C20H31NO11 — CID 101341480

IUPAC[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CCC(=O)NCCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H31NO11/c1-11(23)28-10-16-19(30-13(3)25)20(31-14(4)26)18(29-12(2)24)15(32-16)6-7-17(27)21-8-5-9-22/h15-16,18-20,22H,5-10H2,1-4H3,(H,21,27)/t15-,16-,18+,19-,20-/m1/s1
InChIKeyULTZNECCMYBFEZ-SCQOQHIRSA-N
MW461.46 g/mol
LogP-0.61
Rot. Bonds11

About [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate (PubChem CID 101341480) has the molecular formula C20H31NO11 and a molecular weight of 461.46 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate
PubChem CID101341480
Molecular FormulaC20H31NO11
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CCC(=O)NCCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H31NO11/c1-11(23)28-10-16-19(30-13(3)25)20(31-14(4)26)18(29-12(2)24)15(32-16)6-7-17(27)21-8-5-9-22/h15-16,18-20,22H,5-10H2,1-4H3,(H,21,27)/t15-,16-,18+,19-,20-/m1/s1
InChIKeyULTZNECCMYBFEZ-SCQOQHIRSA-N
XLogP-0.61
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
CID 10993101
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,6R)-3,4,5-triacetyloxy-6-(3-chloropropyl)oxan-2-yl]methyl acetate
CID 88974086
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-bromopropyl)oxan-2-yl]methyl acetate
CID 102019574
[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate
CID 71106674
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate (CID 101341480) is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](CCC(=O)NCCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate?
The InChIKey is ULTZNECCMYBFEZ-SCQOQHIRSA-N. The full InChI is InChI=1S/C20H31NO11/c1-11(23)28-10-16-19(30-13(3)25)20(31-14(4)26)18(29-12(2)24)15(32-16)6-7-17(27)21-8-5-9-22/h15-16,18-20,22H,5-10H2,1-4H3,(H,21,27)/t15-,16-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate has a molecular weight of 461.46 g/mol, XLogP of -0.61, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101341480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).