(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

C11H16NO8- — CID 122706415

IUPAC(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCC(=O)N[C@H]1[C@H]2O[C@@](C(=O)[O-])(C[C@@H]1O)O[C@@H]2[C@H](O)CO
InChIInChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeyNCMJSVDTRDLWJE-YRMXFSIDSA-M
MW290.25 g/mol
LogP-4.16
Rot. Bonds4

About (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 122706415) has the molecular formula C11H16NO8- and a molecular weight of 290.25 g/mol. Its IUPAC name is (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

Compound Name(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID122706415
Molecular FormulaC11H16NO8-
Molecular Weight290.25 g/mol
Exact Mass290.09
IUPAC Name(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCC(=O)N[C@H]1[C@H]2O[C@@](C(=O)[O-])(C[C@@H]1O)O[C@@H]2[C@H](O)CO
InChIInChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeyNCMJSVDTRDLWJE-YRMXFSIDSA-M
XLogP-4.16
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 5-4.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The IUPAC name of (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (CID 122706415) is (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.
What is the SMILES notation for (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The canonical SMILES for (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is CC(=O)N[C@H]1[C@H]2O[C@@](C(=O)[O-])(C[C@@H]1O)O[C@@H]2[C@H](O)CO.
What is the InChIKey of (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The InChIKey is NCMJSVDTRDLWJE-YRMXFSIDSA-M. The full InChI is InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1.
What are the key properties of (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate has a molecular weight of 290.25 g/mol, XLogP of -4.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 122706415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).