methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate

C18H21NO9 — CID 159961823

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cccnc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H21NO9/c1-9-14(25-10(2)21)16(26-11(3)22)18(28-15(9)17(23)24-4)27-13-6-5-7-19-12(13)8-20/h5-9,14-16,18H,1-4H3/t9-,14-,15-,16+,18+/m0/s1
InChIKeyODKVOMZQPPZLQW-DJWOZZDDSA-N
MW395.36 g/mol
LogP0.67
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate (PubChem CID 159961823) has the molecular formula C18H21NO9 and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate
PubChem CID159961823
Molecular FormulaC18H21NO9
Molecular Weight395.36 g/mol
Exact Mass395.12
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cccnc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H21NO9/c1-9-14(25-10(2)21)16(26-11(3)22)18(28-15(9)17(23)24-4)27-13-6-5-7-19-12(13)8-20/h5-9,14-16,18H,1-4H3/t9-,14-,15-,16+,18+/m0/s1
InChIKeyODKVOMZQPPZLQW-DJWOZZDDSA-N
XLogP0.67
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
CID 157312849
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate
CID 162063092
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
CID 121386857
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
CID 10813662
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate (CID 159961823) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cccnc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate?
The InChIKey is ODKVOMZQPPZLQW-DJWOZZDDSA-N. The full InChI is InChI=1S/C18H21NO9/c1-9-14(25-10(2)21)16(26-11(3)22)18(28-15(9)17(23)24-4)27-13-6-5-7-19-12(13)8-20/h5-9,14-16,18H,1-4H3/t9-,14-,15-,16+,18+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 159961823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).