[(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate

C24H31ClN2O10 — CID 166912324

IUPAC[(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@@H](OC(C)O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H31ClN2O10/c1-13(28)33-19-20(34-14(2)29)22(35-15(3)30)24(36-16(4)31)37-21(19)23(32)27-11-9-26(10-12-27)18-7-5-17(25)6-8-18/h5-8,13,19-22,24,28H,9-12H2,1-4H3/t13?,19-,20-,21-,22+,24+/m0/s1
InChIKeyLTHAGACYNBHQOG-IJWDCEQLSA-N
MW542.97 g/mol
LogP0.86
Rot. Bonds7

About [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate (PubChem CID 166912324) has the molecular formula C24H31ClN2O10 and a molecular weight of 542.97 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate
PubChem CID166912324
Molecular FormulaC24H31ClN2O10
Molecular Weight542.97 g/mol
Exact Mass542.17
IUPAC Name[(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@@H](OC(C)O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H31ClN2O10/c1-13(28)33-19-20(34-14(2)29)22(35-15(3)30)24(36-16(4)31)37-21(19)23(32)27-11-9-26(10-12-27)18-7-5-17(25)6-8-18/h5-8,13,19-22,24,28H,9-12H2,1-4H3/t13?,19-,20-,21-,22+,24+/m0/s1
InChIKeyLTHAGACYNBHQOG-IJWDCEQLSA-N
XLogP0.86
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.97
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138521005
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 75389640
(1R,2S,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 55969919
3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4111866
morpholin-4-yl-[1-(4-propan-2-ylphenyl)piperidin-4-yl]methanone
CID 166901168
(1R,2R,3S,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100706183
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90512916
cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 7308003

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate (CID 166912324) is [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@@H](OC(C)O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate?
The InChIKey is LTHAGACYNBHQOG-IJWDCEQLSA-N. The full InChI is InChI=1S/C24H31ClN2O10/c1-13(28)33-19-20(34-14(2)29)22(35-15(3)30)24(36-16(4)31)37-21(19)23(32)27-11-9-26(10-12-27)18-7-5-17(25)6-8-18/h5-8,13,19-22,24,28H,9-12H2,1-4H3/t13?,19-,20-,21-,22+,24+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate has a molecular weight of 542.97 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate is sourced from PubChem (CID 166912324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).