(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol

C17H25NO6 — CID 10991409

IUPAC(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol
SMILESC[C@]1([C@H](O)[C@H](O)CO)OC[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1O
InChIInChI=1S/C17H25NO6/c1-17(15(21)13(20)8-19)16(22)14-12(9-23-17)10-24-18(14)7-11-5-3-2-4-6-11/h2-6,12-16,19-22H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+/m0/s1
InChIKeyDEPYYWILWUBFEG-MHKQFDIHSA-N
MW339.39 g/mol
LogP-0.72
Rot. Bonds5

About (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol

(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol (PubChem CID 10991409) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol
PubChem CID10991409
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol
SMILESC[C@]1([C@H](O)[C@H](O)CO)OC[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1O
InChIInChI=1S/C17H25NO6/c1-17(15(21)13(20)8-19)16(22)14-12(9-23-17)10-24-18(14)7-11-5-3-2-4-6-11/h2-6,12-16,19-22H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+/m0/s1
InChIKeyDEPYYWILWUBFEG-MHKQFDIHSA-N
XLogP-0.72
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol?
The IUPAC name of (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol (CID 10991409) is (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol.
What is the SMILES notation for (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol?
The canonical SMILES for (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol is C[C@]1([C@H](O)[C@H](O)CO)OC[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1O.
What is the InChIKey of (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol?
The InChIKey is DEPYYWILWUBFEG-MHKQFDIHSA-N. The full InChI is InChI=1S/C17H25NO6/c1-17(15(21)13(20)8-19)16(22)14-12(9-23-17)10-24-18(14)7-11-5-3-2-4-6-11/h2-6,12-16,19-22H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+/m0/s1.
What are the key properties of (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol?
(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol has a molecular weight of 339.39 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol is sourced from PubChem (CID 10991409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).