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

C18H23NO9 — CID 157312849

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cccnc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H23NO9/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/h5-7,9,14-16,18,20H,8H2,1-4H3/t9-,14-,15-,16+,18+/m0/s1
InChIKeyBDFXVRWXVXSMBK-DJWOZZDDSA-N
MW397.38 g/mol
LogP0.35
Rot. Bonds6

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

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate (PubChem CID 157312849) has the molecular formula C18H23NO9 and a molecular weight of 397.38 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
PubChem CID157312849
Molecular FormulaC18H23NO9
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cccnc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H23NO9/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/h5-7,9,14-16,18,20H,8H2,1-4H3/t9-,14-,15-,16+,18+/m0/s1
InChIKeyBDFXVRWXVXSMBK-DJWOZZDDSA-N
XLogP0.35
TPSA130.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate (CID 157312849) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cccnc2CO)[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-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate?
The InChIKey is BDFXVRWXVXSMBK-DJWOZZDDSA-N. The full InChI is InChI=1S/C18H23NO9/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/h5-7,9,14-16,18,20H,8H2,1-4H3/t9-,14-,15-,16+,18+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 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-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 157312849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).