[(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate

C21H37NO7 — CID 134970767

IUPAC[(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1O[C@@H](N)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C21H37NO7/c1-11-12(27-16(23)19(2,3)4)13(28-17(24)20(5,6)7)14(15(22)26-11)29-18(25)21(8,9)10/h11-15H,22H2,1-10H3/t11?,12-,13?,14?,15+/m0/s1
InChIKeyOAUXSHFKORKHLF-TZZMIGRFSA-N
MW415.53 g/mol
LogP2.56
Rot. Bonds3

About [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate

[(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134970767) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID134970767
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Name[(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1O[C@@H](N)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C21H37NO7/c1-11-12(27-16(23)19(2,3)4)13(28-17(24)20(5,6)7)14(15(22)26-11)29-18(25)21(8,9)10/h11-15H,22H2,1-10H3/t11?,12-,13?,14?,15+/m0/s1
InChIKeyOAUXSHFKORKHLF-TZZMIGRFSA-N
XLogP2.56
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 134970767) is [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate is CC1O[C@@H](N)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is OAUXSHFKORKHLF-TZZMIGRFSA-N. The full InChI is InChI=1S/C21H37NO7/c1-11-12(27-16(23)19(2,3)4)13(28-17(24)20(5,6)7)14(15(22)26-11)29-18(25)21(8,9)10/h11-15H,22H2,1-10H3/t11?,12-,13?,14?,15+/m0/s1.
What are the key properties of [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
[(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 415.53 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134970767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).