[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate

C24H38N2O10 — CID 138520939

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCCCCCN1CCN(C(=O)[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1
InChIInChI=1S/C24H38N2O10/c1-6-7-8-9-10-25-11-13-26(14-12-25)23(31)21-19(32-15(2)27)20(33-16(3)28)22(34-17(4)29)24(36-21)35-18(5)30/h19-22,24H,6-14H2,1-5H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyYRVKASCRFZOCOG-VZGLXOSZSA-N
MW514.57 g/mol
LogP0.79
Rot. Bonds10

About [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate (PubChem CID 138520939) has the molecular formula C24H38N2O10 and a molecular weight of 514.57 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate
PubChem CID138520939
Molecular FormulaC24H38N2O10
Molecular Weight514.57 g/mol
Exact Mass514.25
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCCCCCN1CCN(C(=O)[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1
InChIInChI=1S/C24H38N2O10/c1-6-7-8-9-10-25-11-13-26(14-12-25)23(31)21-19(32-15(2)27)20(33-16(3)28)22(34-17(4)29)24(36-21)35-18(5)30/h19-22,24H,6-14H2,1-5H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyYRVKASCRFZOCOG-VZGLXOSZSA-N
XLogP0.79
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 50.79
H-Bond Donors ≤ 50
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

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate
CID 127035866
LW 10121
CID 3083005
morpholino(2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-yl)methanone
CID 3325966
(2,3,4,5-Tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate
CID 3733856
6-[2-[[6-(4-Ethylpiperazin-1-yl)-3,4,5-trihydroxyoxane-2-carbonyl]amino]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 168476561
Diethylamino-dextran
CID 129651232
alpha,alpha-trehalose dicarboxylic acid bis-N,N-dioctadecylamide
CID 51351762
hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
CID 14404022
[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(2R,3S,4R,5R)-2,3,5,6-tetrasulfooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 14404023
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 18644964
(4-propylpiperazin-1-yl)-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanone
CID 70927213
2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate
CID 70927214

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate (CID 138520939) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate is CCCCCCN1CCN(C(=O)[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1.
What is the InChIKey of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The InChIKey is YRVKASCRFZOCOG-VZGLXOSZSA-N. The full InChI is InChI=1S/C24H38N2O10/c1-6-7-8-9-10-25-11-13-26(14-12-25)23(31)21-19(32-15(2)27)20(33-16(3)28)22(34-17(4)29)24(36-21)35-18(5)30/h19-22,24H,6-14H2,1-5H3/t19-,20-,21-,22+,24+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate has a molecular weight of 514.57 g/mol, XLogP of 0.79, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate is sourced from PubChem (CID 138520939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).