10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate

C21H23NO8 — CID 139182965

IUPAC10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C[C@@]12CCCC2=O
InChIInChI=1S/C21H23NO8/c1-3-30-19(25)21(26)12-15(13-6-4-7-14(10-13)22(27)28)16(18(24)29-2)11-20(21)9-5-8-17(20)23/h4,6-7,10-11,15,26H,3,5,8-9,12H2,1-2H3/t15-,20+,21-/m0/s1
InChIKeyNCZLGAWUJCOFOQ-RVHYNSKXSA-N
MW417.41 g/mol
LogP2.22
Rot. Bonds5

About 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate

10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate (PubChem CID 139182965) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate.

Molecular Properties

Compound Name10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate
PubChem CID139182965
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C[C@@]12CCCC2=O
InChIInChI=1S/C21H23NO8/c1-3-30-19(25)21(26)12-15(13-6-4-7-14(10-13)22(27)28)16(18(24)29-2)11-20(21)9-5-8-17(20)23/h4,6-7,10-11,15,26H,3,5,8-9,12H2,1-2H3/t15-,20+,21-/m0/s1
InChIKeyNCZLGAWUJCOFOQ-RVHYNSKXSA-N
XLogP2.22
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate?
The IUPAC name of 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate (CID 139182965) is 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate.
What is the SMILES notation for 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate?
The canonical SMILES for 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate is CCOC(=O)[C@@]1(O)C[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C[C@@]12CCCC2=O.
What is the InChIKey of 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate?
The InChIKey is NCZLGAWUJCOFOQ-RVHYNSKXSA-N. The full InChI is InChI=1S/C21H23NO8/c1-3-30-19(25)21(26)12-15(13-6-4-7-14(10-13)22(27)28)16(18(24)29-2)11-20(21)9-5-8-17(20)23/h4,6-7,10-11,15,26H,3,5,8-9,12H2,1-2H3/t15-,20+,21-/m0/s1.
What are the key properties of 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate?
10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate has a molecular weight of 417.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-ethyl 7-O-methyl (5S,8S,10R)-10-hydroxy-8-(3-nitrophenyl)-4-oxospiro[4.5]dec-6-ene-7,10-dicarboxylate is sourced from PubChem (CID 139182965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).