8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate

C13H21NO6 — CID 23622198

IUPAC8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate
SMILESCC1CC2(CC(CN3CCOCC3)OC2=O)C(=O)O1.O
InChIInChI=1S/C13H19NO5.H2O/c1-9-6-13(11(15)18-9)7-10(19-12(13)16)8-14-2-4-17-5-3-14;/h9-10H,2-8H2,1H3;1H2
InChIKeyOQPNNPFBVWDBRD-UHFFFAOYSA-N
MW287.31 g/mol
LogP-0.87
Rot. Bonds2

About 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate

8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate (PubChem CID 23622198) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate.

Molecular Properties

Compound Name8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate
PubChem CID23622198
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate
SMILESCC1CC2(CC(CN3CCOCC3)OC2=O)C(=O)O1.O
InChIInChI=1S/C13H19NO5.H2O/c1-9-6-13(11(15)18-9)7-10(19-12(13)16)8-14-2-4-17-5-3-14;/h9-10H,2-8H2,1H3;1H2
InChIKeyOQPNNPFBVWDBRD-UHFFFAOYSA-N
XLogP-0.87
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate?
The IUPAC name of 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate (CID 23622198) is 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate.
What is the SMILES notation for 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate?
The canonical SMILES for 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate is CC1CC2(CC(CN3CCOCC3)OC2=O)C(=O)O1.O.
What is the InChIKey of 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate?
The InChIKey is OQPNNPFBVWDBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5.H2O/c1-9-6-13(11(15)18-9)7-10(19-12(13)16)8-14-2-4-17-5-3-14;/h9-10H,2-8H2,1H3;1H2.
What are the key properties of 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate?
8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate has a molecular weight of 287.31 g/mol, XLogP of -0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(morpholin-4-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione;hydrate is sourced from PubChem (CID 23622198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).