(2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H23NO4 — CID 44585369

IUPAC(2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(CNC[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C15H23NO4/c1-9-3-4-11(5-10(9)2)6-16-7-12-14(18)15(19)13(8-17)20-12/h3-5,12-19H,6-8H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeySHIPCGCBPJCRMM-KBUPBQIOSA-N
MW281.35 g/mol
LogP-0.13
Rot. Bonds5

About (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44585369) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44585369
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(CNC[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C15H23NO4/c1-9-3-4-11(5-10(9)2)6-16-7-12-14(18)15(19)13(8-17)20-12/h3-5,12-19H,6-8H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeySHIPCGCBPJCRMM-KBUPBQIOSA-N
XLogP-0.13
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44585369) is (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ccc(CNC[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C.
What is the InChIKey of (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SHIPCGCBPJCRMM-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-3-4-11(5-10(9)2)6-16-7-12-14(18)15(19)13(8-17)20-12/h3-5,12-19H,6-8H2,1-2H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 281.35 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44585369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).