(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione

C16H23NO5 — CID 16758336

IUPAC(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione
SMILESC[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N2CCC[C@@H]2C(=O)OC1
InChIInChI=1S/C16H23NO5/c1-11-5-3-7-14(18)21-10-12(2)15(19)17-8-4-6-13(17)16(20)22-9-11/h3,5,11-13H,4,6-10H2,1-2H3/b5-3-/t11-,12+,13-/m1/s1
InChIKeyBBBADAQSTKYQGG-IQMBLSKPSA-N
MW309.36 g/mol
LogP1.30
Rot. Bonds

About (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione

(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione (PubChem CID 16758336) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione.

Molecular Properties

Compound Name(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione
PubChem CID16758336
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione
SMILESC[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N2CCC[C@@H]2C(=O)OC1
InChIInChI=1S/C16H23NO5/c1-11-5-3-7-14(18)21-10-12(2)15(19)17-8-4-6-13(17)16(20)22-9-11/h3,5,11-13H,4,6-10H2,1-2H3/b5-3-/t11-,12+,13-/m1/s1
InChIKeyBBBADAQSTKYQGG-IQMBLSKPSA-N
XLogP1.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione?
The IUPAC name of (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione (CID 16758336) is (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione.
What is the SMILES notation for (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione?
The canonical SMILES for (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione is C[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N2CCC[C@@H]2C(=O)OC1.
What is the InChIKey of (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione?
The InChIKey is BBBADAQSTKYQGG-IQMBLSKPSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11-5-3-7-14(18)21-10-12(2)15(19)17-8-4-6-13(17)16(20)22-9-11/h3,5,11-13H,4,6-10H2,1-2H3/b5-3-/t11-,12+,13-/m1/s1.
What are the key properties of (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione?
(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione has a molecular weight of 309.36 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione is sourced from PubChem (CID 16758336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).