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

C12H19NO7 — CID 134855721

IUPAC(3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESCC(=O)NC1C2O[C@@](C(=O)O)(C[C@H]1C)OC2[C@H](O)CO
InChIInChI=1S/C12H19NO7/c1-5-3-12(11(17)18)19-9(7(16)4-14)10(20-12)8(5)13-6(2)15/h5,7-10,14,16H,3-4H2,1-2H3,(H,13,15)(H,17,18)/t5-,7-,8?,9?,10?,12-/m1/s1
InChIKeyJEPWKOMSQLNXLS-VVJBEOBBSA-N
MW289.28 g/mol
LogP-1.55
Rot. Bonds4

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

(3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (PubChem CID 134855721) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
PubChem CID134855721
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name(3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESCC(=O)NC1C2O[C@@](C(=O)O)(C[C@H]1C)OC2[C@H](O)CO
InChIInChI=1S/C12H19NO7/c1-5-3-12(11(17)18)19-9(7(16)4-14)10(20-12)8(5)13-6(2)15/h5,7-10,14,16H,3-4H2,1-2H3,(H,13,15)(H,17,18)/t5-,7-,8?,9?,10?,12-/m1/s1
InChIKeyJEPWKOMSQLNXLS-VVJBEOBBSA-N
XLogP-1.55
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The IUPAC name of (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (CID 134855721) is (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.
What is the SMILES notation for (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The canonical SMILES for (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is CC(=O)NC1C2O[C@@](C(=O)O)(C[C@H]1C)OC2[C@H](O)CO.
What is the InChIKey of (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The InChIKey is JEPWKOMSQLNXLS-VVJBEOBBSA-N. The full InChI is InChI=1S/C12H19NO7/c1-5-3-12(11(17)18)19-9(7(16)4-14)10(20-12)8(5)13-6(2)15/h5,7-10,14,16H,3-4H2,1-2H3,(H,13,15)(H,17,18)/t5-,7-,8?,9?,10?,12-/m1/s1.
What are the key properties of (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
(3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of -1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is sourced from PubChem (CID 134855721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).