1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one

C13H25NO4 — CID 134169466

IUPAC1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one
SMILESCC(C)NC[C@H]1O[C@H](CC(=O)C(C)C)C(O)C1O
InChIInChI=1S/C13H25NO4/c1-7(2)9(15)5-10-12(16)13(17)11(18-10)6-14-8(3)4/h7-8,10-14,16-17H,5-6H2,1-4H3/t10-,11-,12?,13?/m1/s1
InChIKeyASHSGWRKFNLMRV-OKZRHMCRSA-N
MW259.35 g/mol
LogP0.09
Rot. Bonds6

About 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one

1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one (PubChem CID 134169466) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one
PubChem CID134169466
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one
SMILESCC(C)NC[C@H]1O[C@H](CC(=O)C(C)C)C(O)C1O
InChIInChI=1S/C13H25NO4/c1-7(2)9(15)5-10-12(16)13(17)11(18-10)6-14-8(3)4/h7-8,10-14,16-17H,5-6H2,1-4H3/t10-,11-,12?,13?/m1/s1
InChIKeyASHSGWRKFNLMRV-OKZRHMCRSA-N
XLogP0.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one (CID 134169466) is 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one is CC(C)NC[C@H]1O[C@H](CC(=O)C(C)C)C(O)C1O.
What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one?
The InChIKey is ASHSGWRKFNLMRV-OKZRHMCRSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7(2)9(15)5-10-12(16)13(17)11(18-10)6-14-8(3)4/h7-8,10-14,16-17H,5-6H2,1-4H3/t10-,11-,12?,13?/m1/s1.
What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one?
1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one has a molecular weight of 259.35 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 134169466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).