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

C18H25NO10 — CID 127035866

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCCC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25NO10/c1-9(20)25-13-14(26-10(2)21)16(27-11(3)22)18(28-12(4)23)29-15(13)17(24)19-7-5-6-8-19/h13-16,18H,5-8H2,1-4H3/t13-,14-,15-,16+,18+/m0/s1
InChIKeyLXUZUVZSYXVOFR-YXISZKLHSA-N
MW415.40 g/mol
LogP-0.31
Rot. Bonds5

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

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate (PubChem CID 127035866) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate
PubChem CID127035866
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCCC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25NO10/c1-9(20)25-13-14(26-10(2)21)16(27-11(3)22)18(28-12(4)23)29-15(13)17(24)19-7-5-6-8-19/h13-16,18H,5-8H2,1-4H3/t13-,14-,15-,16+,18+/m0/s1
InChIKeyLXUZUVZSYXVOFR-YXISZKLHSA-N
XLogP-0.31
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate (CID 127035866) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(=O)N2CCCC2)[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-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate?
The InChIKey is LXUZUVZSYXVOFR-YXISZKLHSA-N. The full InChI is InChI=1S/C18H25NO10/c1-9(20)25-13-14(26-10(2)21)16(27-11(3)22)18(28-12(4)23)29-15(13)17(24)19-7-5-6-8-19/h13-16,18H,5-8H2,1-4H3/t13-,14-,15-,16+,18+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate has a molecular weight of 415.40 g/mol, XLogP of -0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate is sourced from PubChem (CID 127035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).