[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate

C22H37NO8 — CID 23244704

IUPAC[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O)[C@@H]([C@H]2[C@H](OC(C)(C)C)[C@@H](OC(C)(C)C)CN2C(C)=O)C(=O)O1
InChIInChI=1S/C22H37NO8/c1-12(24)23-10-16(30-21(3,4)5)19(31-22(6,7)8)18(23)17-15(26)9-14(29-20(17)27)11-28-13(2)25/h14-19,26H,9-11H2,1-8H3/t14-,15-,16+,17+,18+,19-/m1/s1
InChIKeyATMMRCOTNBSDCI-VLUPQCQJSA-N
MW443.54 g/mol
LogP1.44
Rot. Bonds5

About [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate

[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate (PubChem CID 23244704) has the molecular formula C22H37NO8 and a molecular weight of 443.54 g/mol. Its IUPAC name is [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
PubChem CID23244704
Molecular FormulaC22H37NO8
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC Name[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O)[C@@H]([C@H]2[C@H](OC(C)(C)C)[C@@H](OC(C)(C)C)CN2C(C)=O)C(=O)O1
InChIInChI=1S/C22H37NO8/c1-12(24)23-10-16(30-21(3,4)5)19(31-22(6,7)8)18(23)17-15(26)9-14(29-20(17)27)11-28-13(2)25/h14-19,26H,9-11H2,1-8H3/t14-,15-,16+,17+,18+,19-/m1/s1
InChIKeyATMMRCOTNBSDCI-VLUPQCQJSA-N
XLogP1.44
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,5S)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-5-methyloxolane-3-carboxylic acid
CID 57143546
(2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid
CID 57172373
8-[4-(Dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-15-(2,2-dimethylpropyl)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 59940658
tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 66596414
(2R,3R,5R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-5-methyloxolane-3-carboxylic acid
CID 70066228
(2R)-2-[(4R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid
CID 70067739
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1,5-dihydroxy-2-methoxycarbonylpentyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399398
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R,2R)-1,5-dihydroxy-2-methoxycarbonylpentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399399
tert-butyl (4R)-4-(cyclohexylmethyl)-5-(1,5-dihydroxy-2-methoxycarbonylpentyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399402
methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 70841835
ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate
CID 139475536
(1R,2R,5R,6S,7S,8S,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-(hydroxymethyl)-6-(2-methoxyethoxymethoxy)-1,5,7,9,11,14-hexamethyl-3,16,18-trioxa-12-azabicyclo[13.3.0]octadecane-4,13,17-trione
CID 141948610

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate (CID 23244704) is [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](O)[C@@H]([C@H]2[C@H](OC(C)(C)C)[C@@H](OC(C)(C)C)CN2C(C)=O)C(=O)O1.
What is the InChIKey of [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
The InChIKey is ATMMRCOTNBSDCI-VLUPQCQJSA-N. The full InChI is InChI=1S/C22H37NO8/c1-12(24)23-10-16(30-21(3,4)5)19(31-22(6,7)8)18(23)17-15(26)9-14(29-20(17)27)11-28-13(2)25/h14-19,26H,9-11H2,1-8H3/t14-,15-,16+,17+,18+,19-/m1/s1.
What are the key properties of [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate has a molecular weight of 443.54 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 23244704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).