8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate

C23H28O9 — CID 90661844

IUPAC8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1C=C2O[C@@H]3OC4(CCCCC4)O[C@@H]3C2C2C(=O)CCC(=O)[C@]21C(=O)OC
InChIInChI=1S/C23H28O9/c1-3-29-19(26)12-11-14-16(17-13(24)7-8-15(25)23(12,17)21(27)28-2)18-20(30-14)32-22(31-18)9-5-4-6-10-22/h11-12,16-18,20H,3-10H2,1-2H3/t12-,16?,17?,18+,20+,23-/m0/s1
InChIKeyYXZXPVCRLFOQHP-SLKFQVDJSA-N
MW448.47 g/mol
LogP1.82
Rot. Bonds3

About 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate

8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate (PubChem CID 90661844) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate
PubChem CID90661844
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1C=C2O[C@@H]3OC4(CCCCC4)O[C@@H]3C2C2C(=O)CCC(=O)[C@]21C(=O)OC
InChIInChI=1S/C23H28O9/c1-3-29-19(26)12-11-14-16(17-13(24)7-8-15(25)23(12,17)21(27)28-2)18-20(30-14)32-22(31-18)9-5-4-6-10-22/h11-12,16-18,20H,3-10H2,1-2H3/t12-,16?,17?,18+,20+,23-/m0/s1
InChIKeyYXZXPVCRLFOQHP-SLKFQVDJSA-N
XLogP1.82
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate?
The IUPAC name of 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate (CID 90661844) is 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate?
The canonical SMILES for 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate is CCOC(=O)[C@@H]1C=C2O[C@@H]3OC4(CCCCC4)O[C@@H]3C2C2C(=O)CCC(=O)[C@]21C(=O)OC.
What is the InChIKey of 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate?
The InChIKey is YXZXPVCRLFOQHP-SLKFQVDJSA-N. The full InChI is InChI=1S/C23H28O9/c1-3-29-19(26)12-11-14-16(17-13(24)7-8-15(25)23(12,17)21(27)28-2)18-20(30-14)32-22(31-18)9-5-4-6-10-22/h11-12,16-18,20H,3-10H2,1-2H3/t12-,16?,17?,18+,20+,23-/m0/s1.
What are the key properties of 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate?
8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate has a molecular weight of 448.47 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 7-O-methyl (7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7,8-dicarboxylate is sourced from PubChem (CID 90661844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).