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

C24H30N2O10 — CID 138521005

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H30N2O10/c1-14(27)32-19-20(33-15(2)28)22(34-16(3)29)24(35-17(4)30)36-21(19)23(31)26-12-10-25(11-13-26)18-8-6-5-7-9-18/h5-9,19-22,24H,10-13H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyHKDOKABNZWFKNX-VZGLXOSZSA-N
MW506.51 g/mol
LogP0.42
Rot. Bonds6

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

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate (PubChem CID 138521005) has the molecular formula C24H30N2O10 and a molecular weight of 506.51 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate
PubChem CID138521005
Molecular FormulaC24H30N2O10
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H30N2O10/c1-14(27)32-19-20(33-15(2)28)22(34-16(3)29)24(35-17(4)30)36-21(19)23(31)26-12-10-25(11-13-26)18-8-6-5-7-9-18/h5-9,19-22,24H,10-13H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyHKDOKABNZWFKNX-VZGLXOSZSA-N
XLogP0.42
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-(1-hydroxyethoxy)oxan-4-yl] acetate
CID 166912324
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
(2-phenyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 21413142
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135485
2,3-dihydro-1H-inden-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 112532321
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate (CID 138521005) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(c3ccccc3)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)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The InChIKey is HKDOKABNZWFKNX-VZGLXOSZSA-N. The full InChI is InChI=1S/C24H30N2O10/c1-14(27)32-19-20(33-15(2)28)22(34-16(3)29)24(35-17(4)30)36-21(19)23(31)26-12-10-25(11-13-26)18-8-6-5-7-9-18/h5-9,19-22,24H,10-13H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate has a molecular weight of 506.51 g/mol, XLogP of 0.42, 6 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-phenylpiperazine-1-carbonyl)oxan-4-yl] acetate is sourced from PubChem (CID 138521005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).