[(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate

C20H23NO8 — CID 100969811

IUPAC[(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@]2(C(=O)N(Cc3ccccc3)C[C@@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H23NO8/c1-12(22)27-16-11-26-20(18(16)29-14(3)24)17(28-13(2)23)10-21(19(20)25)9-15-7-5-4-6-8-15/h4-8,16-18H,9-11H2,1-3H3/t16-,17-,18-,20-/m0/s1
InChIKeyFDHRKBSCIFAGLH-JPLJXNOCSA-N
MW405.40 g/mol
LogP0.59
Rot. Bonds5

About [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate

[(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate (PubChem CID 100969811) has the molecular formula C20H23NO8 and a molecular weight of 405.40 g/mol. Its IUPAC name is [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate
PubChem CID100969811
Molecular FormulaC20H23NO8
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name[(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@]2(C(=O)N(Cc3ccccc3)C[C@@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H23NO8/c1-12(22)27-16-11-26-20(18(16)29-14(3)24)17(28-13(2)23)10-21(19(20)25)9-15-7-5-4-6-8-15/h4-8,16-18H,9-11H2,1-3H3/t16-,17-,18-,20-/m0/s1
InChIKeyFDHRKBSCIFAGLH-JPLJXNOCSA-N
XLogP0.59
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate
CID 11150827
[(3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 101841170
Methyl 5-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 86806070
methyl (2S,5R)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 99790476
methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 99790478
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
CID 101061220
methyl (2S,5S)-5-[(2S)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 124829166
methyl (2S,5R)-5-[(2S)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 124829167
[2,3,4,5-Tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate
CID 3732686
(2S,3R)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide
CID 21601364
[(3aR,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate
CID 10308443
(1-Benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate
CID 15266340

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate?
The IUPAC name of [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate (CID 100969811) is [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate?
The canonical SMILES for [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate is CC(=O)O[C@H]1CO[C@]2(C(=O)N(Cc3ccccc3)C[C@@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate?
The InChIKey is FDHRKBSCIFAGLH-JPLJXNOCSA-N. The full InChI is InChI=1S/C20H23NO8/c1-12(22)27-16-11-26-20(18(16)29-14(3)24)17(28-13(2)23)10-21(19(20)25)9-15-7-5-4-6-8-15/h4-8,16-18H,9-11H2,1-3H3/t16-,17-,18-,20-/m0/s1.
What are the key properties of [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate?
[(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate has a molecular weight of 405.40 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate is sourced from PubChem (CID 100969811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).