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

C20H31NO10 — CID 10599451

IUPAC[(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-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]1O[C@H](C)OC[C@H]1OC(C)=O
InChIInChI=1S/C20H31NO10/c1-7-21(8-2)20(25)19-18(31-19)17(29-12(5)24)16(28-11(4)23)15-14(27-10(3)22)9-26-13(6)30-15/h13-19H,7-9H2,1-6H3/t13-,14-,15-,16+,17-,18+,19-/m1/s1
InChIKeyADVNHSFYGFJMPP-RHSUQVCWSA-N
MW445.47 g/mol
LogP0.18
Rot. Bonds9

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

[(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate (PubChem CID 10599451) has the molecular formula C20H31NO10 and a molecular weight of 445.47 g/mol. Its IUPAC name is [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate
PubChem CID10599451
Molecular FormulaC20H31NO10
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name[(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-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]1O[C@H](C)OC[C@H]1OC(C)=O
InChIInChI=1S/C20H31NO10/c1-7-21(8-2)20(25)19-18(31-19)17(29-12(5)24)16(28-11(4)23)15-14(27-10(3)22)9-26-13(6)30-15/h13-19H,7-9H2,1-6H3/t13-,14-,15-,16+,17-,18+,19-/m1/s1
InChIKeyADVNHSFYGFJMPP-RHSUQVCWSA-N
XLogP0.18
TPSA130.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.18
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'}

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

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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
ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 71100067
6-[5-[Hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123254573
6-[5-[Acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123834019
[(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-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138520983
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138733254
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 138733263
ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
CID 153429787
[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate
CID 163791406

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate?
The IUPAC name of [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate (CID 10599451) is [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate.
What is the SMILES notation for [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate?
The canonical SMILES for [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-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]1O[C@H](C)OC[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate?
The InChIKey is ADVNHSFYGFJMPP-RHSUQVCWSA-N. The full InChI is InChI=1S/C20H31NO10/c1-7-21(8-2)20(25)19-18(31-19)17(29-12(5)24)16(28-11(4)23)15-14(27-10(3)22)9-26-13(6)30-15/h13-19H,7-9H2,1-6H3/t13-,14-,15-,16+,17-,18+,19-/m1/s1.
What are the key properties of [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate?
[(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate has a molecular weight of 445.47 g/mol, XLogP of 0.18, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate is sourced from PubChem (CID 10599451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).