methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate

C11H15NO6 — CID 10377747

IUPACmethyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](NC(C)=O)CO1
InChIInChI=1S/C11H15NO6/c1-6(13)12-8-5-17-10(11(15)16-3)4-9(8)18-7(2)14/h4,8-9H,5H2,1-3H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyLQWHPVFUHYEVQE-IUCAKERBSA-N
MW257.24 g/mol
LogP-0.49
Rot. Bonds3

About methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate

methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10377747) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10377747
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namemethyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](NC(C)=O)CO1
InChIInChI=1S/C11H15NO6/c1-6(13)12-8-5-17-10(11(15)16-3)4-9(8)18-7(2)14/h4,8-9H,5H2,1-3H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyLQWHPVFUHYEVQE-IUCAKERBSA-N
XLogP-0.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S)-3-acetamido-4-acetyloxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71451647
(2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71458845
(2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71456980
methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 140985252
2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid
CID 124080807
GlyTouCan:G18398NS
CID 171122756
ethyl (Z)-6-acetamido-2-acetyloxyhex-2-enoate
CID 20347198
Ethyl 6-acetamido-2-acetyloxyhex-2-enoate
CID 54101113
methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256878
Ethyl 2-[(2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetate
CID 142849264
(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid
CID 174005749
methyl 4-acetamido-2-methoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 323891

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 10377747) is methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](NC(C)=O)CO1.
What is the InChIKey of methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is LQWHPVFUHYEVQE-IUCAKERBSA-N. The full InChI is InChI=1S/C11H15NO6/c1-6(13)12-8-5-17-10(11(15)16-3)4-9(8)18-7(2)14/h4,8-9H,5H2,1-3H3,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 257.24 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10377747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).