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

C21H33NO10 — CID 10504132

IUPAC[(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)(C)OC[C@H]1OC(C)=O
InChIInChI=1S/C21H33NO10/c1-8-22(9-2)20(26)19-18(31-19)17(30-13(5)25)16(29-12(4)24)15-14(28-11(3)23)10-27-21(6,7)32-15/h14-19H,8-10H2,1-7H3/t14-,15-,16+,17+,18-,19+/m1/s1
InChIKeyAIRHBBUODSZCSU-NYLIBXOJSA-N
MW459.49 g/mol
LogP0.57
Rot. Bonds9

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

[(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (PubChem CID 10504132) has the molecular formula C21H33NO10 and a molecular weight of 459.49 g/mol. Its IUPAC name is [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.

Molecular Properties

Compound Name[(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
PubChem CID10504132
Molecular FormulaC21H33NO10
Molecular Weight459.49 g/mol
Exact Mass459.21
IUPAC Name[(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)(C)OC[C@H]1OC(C)=O
InChIInChI=1S/C21H33NO10/c1-8-22(9-2)20(26)19-18(31-19)17(30-13(5)25)16(29-12(4)24)15-14(28-11(3)23)10-27-21(6,7)32-15/h14-19H,8-10H2,1-7H3/t14-,15-,16+,17+,18-,19+/m1/s1
InChIKeyAIRHBBUODSZCSU-NYLIBXOJSA-N
XLogP0.57
TPSA130.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
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
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138520931
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-hexylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138520939
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138733254
ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
CID 153429787
ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
CID 153429793
methyl 12-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbonyl]amino]dodecanoate
CID 169615309
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The IUPAC name of [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (CID 10504132) is [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.
What is the SMILES notation for [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The canonical SMILES for [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is CCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)(C)OC[C@H]1OC(C)=O.
What is the InChIKey of [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The InChIKey is AIRHBBUODSZCSU-NYLIBXOJSA-N. The full InChI is InChI=1S/C21H33NO10/c1-8-22(9-2)20(26)19-18(31-19)17(30-13(5)25)16(29-12(4)24)15-14(28-11(3)23)10-27-21(6,7)32-15/h14-19H,8-10H2,1-7H3/t14-,15-,16+,17+,18-,19+/m1/s1.
What are the key properties of [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
[(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate has a molecular weight of 459.49 g/mol, XLogP of 0.57, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is sourced from PubChem (CID 10504132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).