methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate

C9H13BrO8 — CID 170836364

IUPACmethyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@](OBr)(C(C)=O)C(O)C(O)C1O
InChIInChI=1S/C9H13BrO8/c1-3(11)9(18-10)7(14)5(13)4(12)6(17-9)8(15)16-2/h4-7,12-14H,1-2H3/t4?,5?,6?,7?,9-/m1/s1
InChIKeyHWPDPKYKNYSJNK-AKJLTFGWSA-N
MW329.10 g/mol
LogP-1.75
Rot. Bonds3

About methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate

methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 170836364) has the molecular formula C9H13BrO8 and a molecular weight of 329.10 g/mol. Its IUPAC name is methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID170836364
Molecular FormulaC9H13BrO8
Molecular Weight329.10 g/mol
Exact Mass327.98
IUPAC Namemethyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@](OBr)(C(C)=O)C(O)C(O)C1O
InChIInChI=1S/C9H13BrO8/c1-3(11)9(18-10)7(14)5(13)4(12)6(17-9)8(15)16-2/h4-7,12-14H,1-2H3/t4?,5?,6?,7?,9-/m1/s1
InChIKeyHWPDPKYKNYSJNK-AKJLTFGWSA-N
XLogP-1.75
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 141203963
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
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 (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
CID 100924414
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
CID 145108334
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 22089029
methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
CID 89086651
dimethyl 2-iodo-1,3-dioxolane-4,5-dicarboxylate
CID 130308368
methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 58242475

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 170836364) is methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)C1O[C@@](OBr)(C(C)=O)C(O)C(O)C1O.
What is the InChIKey of methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is HWPDPKYKNYSJNK-AKJLTFGWSA-N. The full InChI is InChI=1S/C9H13BrO8/c1-3(11)9(18-10)7(14)5(13)4(12)6(17-9)8(15)16-2/h4-7,12-14H,1-2H3/t4?,5?,6?,7?,9-/m1/s1.
What are the key properties of methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 329.10 g/mol, XLogP of -1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 170836364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).