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

C16H21NO7 — CID 10735805

IUPAC(4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]23
InChIInChI=1S/C16H21NO7/c1-2-7-8-4-3-5-17-10(8)14(24-16(17)21)13(7)23-15-12(20)11(19)9(18)6-22-15/h2,4,9-15,18-20H,3,5-6H2,1H3/b7-2-/t9-,10+,11+,12-,13+,14+,15+/m1/s1
InChIKeyZYBDXIUZGXXAHC-BITYOMICSA-N
MW339.34 g/mol
LogP-0.71
Rot. Bonds2

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

(4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (PubChem CID 10735805) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.

Molecular Properties

Compound Name(4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
PubChem CID10735805
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name(4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]23
InChIInChI=1S/C16H21NO7/c1-2-7-8-4-3-5-17-10(8)14(24-16(17)21)13(7)23-15-12(20)11(19)9(18)6-22-15/h2,4,9-15,18-20H,3,5-6H2,1H3/b7-2-/t9-,10+,11+,12-,13+,14+,15+/m1/s1
InChIKeyZYBDXIUZGXXAHC-BITYOMICSA-N
XLogP-0.71
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The IUPAC name of (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (CID 10735805) is (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.
What is the SMILES notation for (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The canonical SMILES for (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is C/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]23.
What is the InChIKey of (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The InChIKey is ZYBDXIUZGXXAHC-BITYOMICSA-N. The full InChI is InChI=1S/C16H21NO7/c1-2-7-8-4-3-5-17-10(8)14(24-16(17)21)13(7)23-15-12(20)11(19)9(18)6-22-15/h2,4,9-15,18-20H,3,5-6H2,1H3/b7-2-/t9-,10+,11+,12-,13+,14+,15+/m1/s1.
What are the key properties of (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
(4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one has a molecular weight of 339.34 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,11S)-6-ethylidene-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is sourced from PubChem (CID 10735805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).