(4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

C11H13NO4 — CID 10537043

IUPAC(4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESO=C1O[C@@H]2[C@@H](O)/C(=C\CO)C3=CCCN1[C@@H]32
InChIInChI=1S/C11H13NO4/c13-5-3-7-6-2-1-4-12-8(6)10(9(7)14)16-11(12)15/h2-3,8-10,13-14H,1,4-5H2/b7-3-/t8-,9-,10-/m0/s1
InChIKeyXGUFQWYNNZVQCB-ABBOFZCMSA-N
MW223.23 g/mol
LogP-0.20
Rot. Bonds1

About (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

(4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (PubChem CID 10537043) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.

Molecular Properties

Compound Name(4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
PubChem CID10537043
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESO=C1O[C@@H]2[C@@H](O)/C(=C\CO)C3=CCCN1[C@@H]32
InChIInChI=1S/C11H13NO4/c13-5-3-7-6-2-1-4-12-8(6)10(9(7)14)16-11(12)15/h2-3,8-10,13-14H,1,4-5H2/b7-3-/t8-,9-,10-/m0/s1
InChIKeyXGUFQWYNNZVQCB-ABBOFZCMSA-N
XLogP-0.20
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The IUPAC name of (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (CID 10537043) is (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.
What is the SMILES notation for (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The canonical SMILES for (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is O=C1O[C@@H]2[C@@H](O)/C(=C\CO)C3=CCCN1[C@@H]32.
What is the InChIKey of (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The InChIKey is XGUFQWYNNZVQCB-ABBOFZCMSA-N. The full InChI is InChI=1S/C11H13NO4/c13-5-3-7-6-2-1-4-12-8(6)10(9(7)14)16-11(12)15/h2-3,8-10,13-14H,1,4-5H2/b7-3-/t8-,9-,10-/m0/s1.
What are the key properties of (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
(4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one has a molecular weight of 223.23 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,11S)-5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is sourced from PubChem (CID 10537043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).