2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid

C17H27NO10 — CID 167543539

IUPAC2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
SMILESCC(=O)N[C@H]1[C@H](OCCOCC(=O)O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C17H27NO10/c1-9-13(7-26-11(3)20)28-17(25-6-5-24-8-14(22)23)15(18-10(2)19)16(9)27-12(4)21/h9,13,15-17H,5-8H2,1-4H3,(H,18,19)(H,22,23)/t9-,13+,15+,16-,17+/m0/s1
InChIKeyVOWRBTSDBZWDNN-HNLXRAMASA-N
MW405.40 g/mol
LogP-0.54
Rot. Bonds10

About 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid

2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid (PubChem CID 167543539) has the molecular formula C17H27NO10 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
PubChem CID167543539
Molecular FormulaC17H27NO10
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
SMILESCC(=O)N[C@H]1[C@H](OCCOCC(=O)O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C17H27NO10/c1-9-13(7-26-11(3)20)28-17(25-6-5-24-8-14(22)23)15(18-10(2)19)16(9)27-12(4)21/h9,13,15-17H,5-8H2,1-4H3,(H,18,19)(H,22,23)/t9-,13+,15+,16-,17+/m0/s1
InChIKeyVOWRBTSDBZWDNN-HNLXRAMASA-N
XLogP-0.54
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid
CID 166544567
[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 98106301
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 162711211
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 169492935
[5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 3383893
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 124771406
[3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 134168463
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 138632710

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid (CID 167543539) is 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid is CC(=O)N[C@H]1[C@H](OCCOCC(=O)O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid?
The InChIKey is VOWRBTSDBZWDNN-HNLXRAMASA-N. The full InChI is InChI=1S/C17H27NO10/c1-9-13(7-26-11(3)20)28-17(25-6-5-24-8-14(22)23)15(18-10(2)19)16(9)27-12(4)21/h9,13,15-17H,5-8H2,1-4H3,(H,18,19)(H,22,23)/t9-,13+,15+,16-,17+/m0/s1.
What are the key properties of 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid?
2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid has a molecular weight of 405.40 g/mol, XLogP of -0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid is sourced from PubChem (CID 167543539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).