[(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate

C26H27NO10 — CID 127026839

IUPAC[(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H27NO10/c1-14(28)32-13-22-23(33-15(2)29)24(34-16(3)30)25(35-17(4)31)26(36-22)12-21(27-37-26)20-10-9-18-7-5-6-8-19(18)11-20/h5-11,22-25H,12-13H2,1-4H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyHATURVJNRRIAJG-WSGIOKLISA-N
MW513.50 g/mol
LogP2.42
Rot. Bonds6

About [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate

[(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate (PubChem CID 127026839) has the molecular formula C26H27NO10 and a molecular weight of 513.50 g/mol. Its IUPAC name is [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate
PubChem CID127026839
Molecular FormulaC26H27NO10
Molecular Weight513.50 g/mol
Exact Mass513.16
IUPAC Name[(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H27NO10/c1-14(28)32-13-22-23(33-15(2)29)24(34-16(3)30)25(35-17(4)31)26(36-22)12-21(27-37-26)20-10-9-18-7-5-6-8-19(18)11-20/h5-11,22-25H,12-13H2,1-4H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyHATURVJNRRIAJG-WSGIOKLISA-N
XLogP2.42
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate?
The IUPAC name of [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate (CID 127026839) is [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate.
What is the SMILES notation for [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate?
The canonical SMILES for [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate?
The InChIKey is HATURVJNRRIAJG-WSGIOKLISA-N. The full InChI is InChI=1S/C26H27NO10/c1-14(28)32-13-22-23(33-15(2)29)24(34-16(3)30)25(35-17(4)31)26(36-22)12-21(27-37-26)20-10-9-18-7-5-6-8-19(18)11-20/h5-11,22-25H,12-13H2,1-4H3/t22-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate?
[(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate has a molecular weight of 513.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7S,8R,9R)-6,7,8-triacetyloxy-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]dec-2-en-9-yl]methyl acetate is sourced from PubChem (CID 127026839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).