[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate

C18H22N2O8 — CID 130198016

IUPAC[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
SMILESCC(=O)OCC1OC2C(N3C=CCC(C(N)=O)=C3)[C@@]2(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22N2O8/c1-9(21)25-8-13-15(26-10(2)22)18(28-11(3)23)14(16(18)27-13)20-6-4-5-12(7-20)17(19)24/h4,6-7,13-16H,5,8H2,1-3H3,(H2,19,24)/t13?,14?,15?,16?,18-/m1/s1
InChIKeyWFBQBGKYNJLJKY-ZHEFSGTFSA-N
MW394.38 g/mol
LogP-0.48
Rot. Bonds6

About [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate

[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate (PubChem CID 130198016) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
PubChem CID130198016
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
SMILESCC(=O)OCC1OC2C(N3C=CCC(C(N)=O)=C3)[C@@]2(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22N2O8/c1-9(21)25-8-13-15(26-10(2)22)18(28-11(3)23)14(16(18)27-13)20-6-4-5-12(7-20)17(19)24/h4,6-7,13-16H,5,8H2,1-3H3,(H2,19,24)/t13?,14?,15?,16?,18-/m1/s1
InChIKeyWFBQBGKYNJLJKY-ZHEFSGTFSA-N
XLogP-0.48
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(3-carbamoyl-4H-pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160978673
4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 159990842
[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 139387813
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 124869792
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-aminopropanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 167256024
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 154954250
1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
CID 154954487
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811

Frequently Asked Questions

What is the IUPAC name of [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
The IUPAC name of [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate (CID 130198016) is [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate.
What is the SMILES notation for [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
The canonical SMILES for [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate is CC(=O)OCC1OC2C(N3C=CCC(C(N)=O)=C3)[C@@]2(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
The InChIKey is WFBQBGKYNJLJKY-ZHEFSGTFSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-9(21)25-8-13-15(26-10(2)22)18(28-11(3)23)14(16(18)27-13)20-6-4-5-12(7-20)17(19)24/h4,6-7,13-16H,5,8H2,1-3H3,(H2,19,24)/t13?,14?,15?,16?,18-/m1/s1.
What are the key properties of [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
[(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate has a molecular weight of 394.38 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4,5-diacetyloxy-6-(3-carbamoyl-4H-pyridin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate is sourced from PubChem (CID 130198016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).