(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H25NO9 — CID 4837082

IUPAC(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC1OC(COC(=O)CNC(=O)OC(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C14H25NO9/c1-14(2,3)24-13(20)15-5-8(16)22-6-7-9(17)10(18)11(19)12(21-4)23-7/h7,9-12,17-19H,5-6H2,1-4H3,(H,15,20)
InChIKeyNWZJNQQHMPANAH-UHFFFAOYSA-N
MW351.35 g/mol
LogP-1.49
Rot. Bonds5

About (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 4837082) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID4837082
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC1OC(COC(=O)CNC(=O)OC(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C14H25NO9/c1-14(2,3)24-13(20)15-5-8(16)22-6-7-9(17)10(18)11(19)12(21-4)23-7/h7,9-12,17-19H,5-6H2,1-4H3,(H,15,20)
InChIKeyNWZJNQQHMPANAH-UHFFFAOYSA-N
XLogP-1.49
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 4837082) is (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC1OC(COC(=O)CNC(=O)OC(C)(C)C)C(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NWZJNQQHMPANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO9/c1-14(2,3)24-13(20)15-5-8(16)22-6-7-9(17)10(18)11(19)12(21-4)23-7/h7,9-12,17-19H,5-6H2,1-4H3,(H,15,20).
What are the key properties of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 351.35 g/mol, XLogP of -1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 4837082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).