(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione

C9H13NO3 — CID 130913931

IUPAC(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione
SMILESO=C1CCC(=O)[C@H]2CCCO[C@H]2N1
InChIInChI=1S/C9H13NO3/c11-7-3-4-8(12)10-9-6(7)2-1-5-13-9/h6,9H,1-5H2,(H,10,12)/t6-,9-/m1/s1
InChIKeyVIVTUZYFBDEKST-HZGVNTEJSA-N
MW183.21 g/mol
LogP0.22
Rot. Bonds

About (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione

(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione (PubChem CID 130913931) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione.

Molecular Properties

Compound Name(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione
PubChem CID130913931
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione
SMILESO=C1CCC(=O)[C@H]2CCCO[C@H]2N1
InChIInChI=1S/C9H13NO3/c11-7-3-4-8(12)10-9-6(7)2-1-5-13-9/h6,9H,1-5H2,(H,10,12)/t6-,9-/m1/s1
InChIKeyVIVTUZYFBDEKST-HZGVNTEJSA-N
XLogP0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione?
The IUPAC name of (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione (CID 130913931) is (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione.
What is the SMILES notation for (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione?
The canonical SMILES for (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione is O=C1CCC(=O)[C@H]2CCCO[C@H]2N1.
What is the InChIKey of (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione?
The InChIKey is VIVTUZYFBDEKST-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H13NO3/c11-7-3-4-8(12)10-9-6(7)2-1-5-13-9/h6,9H,1-5H2,(H,10,12)/t6-,9-/m1/s1.
What are the key properties of (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione?
(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione has a molecular weight of 183.21 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione is sourced from PubChem (CID 130913931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).