methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C9H14O8 — CID 141203963

IUPACmethyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@](O)(C(C)=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14O8/c1-3(10)9(15)7(13)5(12)4(11)6(17-9)8(14)16-2/h4-7,11-13,15H,1-2H3/t4-,5-,6-,7+,9+/m0/s1
InChIKeyHAIGPLNXBMPLEZ-GDOKVURESA-N
MW250.20 g/mol
LogP-3.08
Rot. Bonds2

About methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 141203963) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID141203963
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@](O)(C(C)=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14O8/c1-3(10)9(15)7(13)5(12)4(11)6(17-9)8(14)16-2/h4-7,11-13,15H,1-2H3/t4-,5-,6-,7+,9+/m0/s1
InChIKeyHAIGPLNXBMPLEZ-GDOKVURESA-N
XLogP-3.08
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-3.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 170836364
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
CID 139696884
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 157117652
methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
CID 145108334
methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
CID 100924414
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
CID 89086651

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 141203963) is methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@](O)(C(C)=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is HAIGPLNXBMPLEZ-GDOKVURESA-N. The full InChI is InChI=1S/C9H14O8/c1-3(10)9(15)7(13)5(12)4(11)6(17-9)8(14)16-2/h4-7,11-13,15H,1-2H3/t4-,5-,6-,7+,9+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 250.20 g/mol, XLogP of -3.08, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 141203963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).