[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate

C20H33NO8 — CID 10549768

IUPAC[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCCN(CC)C(=O)[C@@H]1O[C@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)OC[C@H]1OC(C)=O
InChIInChI=1S/C20H33NO8/c1-8-21(9-2)18(23)17-14(26-17)16-15(28-20(6,7)29-16)13-12(25-11(3)22)10-24-19(4,5)27-13/h12-17H,8-10H2,1-7H3/t12-,13-,14+,15+,16-,17-/m1/s1
InChIKeyFEZFSZGEUWKZLT-KOWPAETKSA-N
MW415.48 g/mol
LogP1.23
Rot. Bonds6

About [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate

[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (PubChem CID 10549768) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.

Molecular Properties

Compound Name[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
PubChem CID10549768
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCCN(CC)C(=O)[C@@H]1O[C@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)OC[C@H]1OC(C)=O
InChIInChI=1S/C20H33NO8/c1-8-21(9-2)18(23)17-14(26-17)16-15(28-20(6,7)29-16)13-12(25-11(3)22)10-24-19(4,5)27-13/h12-17H,8-10H2,1-7H3/t12-,13-,14+,15+,16-,17-/m1/s1
InChIKeyFEZFSZGEUWKZLT-KOWPAETKSA-N
XLogP1.23
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', '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
(2,3,4,5-Tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate
CID 3733856
[(3aS,4S,6R,6aR)-4-[(1S)-1-acetyloxy-2-(dimethylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 21729036
[(3aS,4R,6R,6aR)-4-[(1R)-1-acetyloxy-2-(dimethylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 21729037
methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 53378047
methyl (2R,4R,5R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335407
(3S,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-3,4,5-trihydroxy-6-[(1S)-1-methoxyethyl]-N-methyloxane-2-carboxamide
CID 173996129
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate
CID 2728801
(2,3,4,5-Tetraacetyloxy-6-oxo-6-piperidin-1-ylhexyl) acetate
CID 3958968
(2,3,4,5-Tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate
CID 3996244
[2,3,4,5-Tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate
CID 5196041
methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate
CID 10501555

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The IUPAC name of [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (CID 10549768) is [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.
What is the SMILES notation for [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The canonical SMILES for [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is CCN(CC)C(=O)[C@@H]1O[C@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)OC[C@H]1OC(C)=O.
What is the InChIKey of [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The InChIKey is FEZFSZGEUWKZLT-KOWPAETKSA-N. The full InChI is InChI=1S/C20H33NO8/c1-8-21(9-2)18(23)17-14(26-17)16-15(28-20(6,7)29-16)13-12(25-11(3)22)10-24-19(4,5)27-13/h12-17H,8-10H2,1-7H3/t12-,13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate has a molecular weight of 415.48 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is sourced from PubChem (CID 10549768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).