[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate

C18H25NO10 — CID 51033024

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(CCCC(=O)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25NO10/c1-9(20)25-8-13-15(26-10(2)21)16(27-11(3)22)17(28-12(4)23)18(29-13)7-5-6-14(24)19-18/h13,15-17H,5-8H2,1-4H3,(H,19,24)/t13-,15+,16+,17-,18+/m1/s1
InChIKeyRXAIAHFSONMXCL-XNJHUCFUSA-N
MW415.40 g/mol
LogP-0.26
Rot. Bonds5

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate (PubChem CID 51033024) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate
PubChem CID51033024
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(CCCC(=O)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25NO10/c1-9(20)25-8-13-15(26-10(2)21)16(27-11(3)22)17(28-12(4)23)18(29-13)7-5-6-14(24)19-18/h13,15-17H,5-8H2,1-4H3,(H,19,24)/t13-,15+,16+,17-,18+/m1/s1
InChIKeyRXAIAHFSONMXCL-XNJHUCFUSA-N
XLogP-0.26
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(1S,2R,2'R,3'R,4'S,5R,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498263
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
CID 101466757
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
CID 538577

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate (CID 51033024) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@]2(CCCC(=O)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate?
The InChIKey is RXAIAHFSONMXCL-XNJHUCFUSA-N. The full InChI is InChI=1S/C18H25NO10/c1-9(20)25-8-13-15(26-10(2)21)16(27-11(3)22)17(28-12(4)23)18(29-13)7-5-6-14(24)19-18/h13,15-17H,5-8H2,1-4H3,(H,19,24)/t13-,15+,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate has a molecular weight of 415.40 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl acetate is sourced from PubChem (CID 51033024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).