(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate

C16H23NO7S2 — CID 54481795

IUPAC(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate
SMILESCCC1(CC)C(=O)OC2(OC1=O)SCC(OC(=O)CN1CCOCC1)S2
InChIInChI=1S/C16H23NO7S2/c1-3-15(4-2)13(19)23-16(24-14(15)20)25-10-12(26-16)22-11(18)9-17-5-7-21-8-6-17/h12H,3-10H2,1-2H3
InChIKeyXPMVMNLYQVMSJS-UHFFFAOYSA-N
MW405.49 g/mol
LogP1.19
Rot. Bonds5

About (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate

(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate (PubChem CID 54481795) has the molecular formula C16H23NO7S2 and a molecular weight of 405.49 g/mol. Its IUPAC name is (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate
PubChem CID54481795
Molecular FormulaC16H23NO7S2
Molecular Weight405.49 g/mol
Exact Mass405.09
IUPAC Name(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate
SMILESCCC1(CC)C(=O)OC2(OC1=O)SCC(OC(=O)CN1CCOCC1)S2
InChIInChI=1S/C16H23NO7S2/c1-3-15(4-2)13(19)23-16(24-14(15)20)25-10-12(26-16)22-11(18)9-17-5-7-21-8-6-17/h12H,3-10H2,1-2H3
InChIKeyXPMVMNLYQVMSJS-UHFFFAOYSA-N
XLogP1.19
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
CID 3046406
methyl 2-morpholin-4-ylacetate
CID 1268178
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-morpholin-4-ylacetate
CID 4689531
[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-morpholin-4-ylacetate
CID 166930163
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate
CID 10473147
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-morpholin-4-ylacetate
CID 7420672
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388

Frequently Asked Questions

What is the IUPAC name of (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate?
The IUPAC name of (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate (CID 54481795) is (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate.
What is the SMILES notation for (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate?
The canonical SMILES for (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate is CCC1(CC)C(=O)OC2(OC1=O)SCC(OC(=O)CN1CCOCC1)S2.
What is the InChIKey of (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate?
The InChIKey is XPMVMNLYQVMSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7S2/c1-3-15(4-2)13(19)23-16(24-14(15)20)25-10-12(26-16)22-11(18)9-17-5-7-21-8-6-17/h12H,3-10H2,1-2H3.
What are the key properties of (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate?
(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate has a molecular weight of 405.49 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate is sourced from PubChem (CID 54481795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).