(7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid

C11H15NO7 — CID 71256532

IUPAC(7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
SMILESCC1=NC2C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C11H15NO7/c1-4-12-8-6(18-4)2-7(11(16)17)19-10(8)9(15)5(14)3-13/h2,5-6,8-10,13-15H,3H2,1H3,(H,16,17)/t5-,6-,8?,9-,10?/m1/s1
InChIKeyQOBLVZNWRIJRDB-FXOGZNHRSA-N
MW273.24 g/mol
LogP-1.75
Rot. Bonds4

About (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid

(7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid (PubChem CID 71256532) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name(7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
PubChem CID71256532
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name(7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
SMILESCC1=NC2C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C11H15NO7/c1-4-12-8-6(18-4)2-7(11(16)17)19-10(8)9(15)5(14)3-13/h2,5-6,8-10,13-15H,3H2,1H3,(H,16,17)/t5-,6-,8?,9-,10?/m1/s1
InChIKeyQOBLVZNWRIJRDB-FXOGZNHRSA-N
XLogP-1.75
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid with MolForge

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Related Compounds

(3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
CID 68550358
4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46780139
(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24828476
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5271915
sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate
CID 175683869
(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10544095
actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide
CID 59051033
(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 142059287

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The IUPAC name of (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid (CID 71256532) is (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid is CC1=NC2C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]2O1.
What is the InChIKey of (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The InChIKey is QOBLVZNWRIJRDB-FXOGZNHRSA-N. The full InChI is InChI=1S/C11H15NO7/c1-4-12-8-6(18-4)2-7(11(16)17)19-10(8)9(15)5(14)3-13/h2,5-6,8-10,13-15H,3H2,1H3,(H,16,17)/t5-,6-,8?,9-,10?/m1/s1.
What are the key properties of (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
(7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of -1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 71256532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).