(4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

C11H13NO4 — CID 10704304

IUPAC(4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=C[C@@H](O)CN3C(=O)O[C@H]([C@H]1O)[C@H]23
InChIInChI=1S/C11H13NO4/c1-2-6-7-3-5(13)4-12-8(7)10(9(6)14)16-11(12)15/h2-3,5,8-10,13-14H,4H2,1H3/b6-2-/t5-,8+,9+,10+/m1/s1
InChIKeyVVZZZOPRFXGZHF-RMFQZOGDSA-N
MW223.23 g/mol
LogP-0.20
Rot. Bonds

About (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

(4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (PubChem CID 10704304) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.

Molecular Properties

Compound Name(4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
PubChem CID10704304
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=C[C@@H](O)CN3C(=O)O[C@H]([C@H]1O)[C@H]23
InChIInChI=1S/C11H13NO4/c1-2-6-7-3-5(13)4-12-8(7)10(9(6)14)16-11(12)15/h2-3,5,8-10,13-14H,4H2,1H3/b6-2-/t5-,8+,9+,10+/m1/s1
InChIKeyVVZZZOPRFXGZHF-RMFQZOGDSA-N
XLogP-0.20
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
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

Analyze (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The IUPAC name of (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (CID 10704304) is (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.
What is the SMILES notation for (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The canonical SMILES for (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is C/C=C1/C2=C[C@@H](O)CN3C(=O)O[C@H]([C@H]1O)[C@H]23.
What is the InChIKey of (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The InChIKey is VVZZZOPRFXGZHF-RMFQZOGDSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-6-7-3-5(13)4-12-8(7)10(9(6)14)16-11(12)15/h2-3,5,8-10,13-14H,4H2,1H3/b6-2-/t5-,8+,9+,10+/m1/s1.
What are the key properties of (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
(4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-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, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9R,11S)-6-ethylidene-5,9-dihydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is sourced from PubChem (CID 10704304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).