[(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate

C28H34O7 — CID 25034404

IUPAC[(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate
SMILESCCCCCCC(=O)OC1C[C@]2(CCC3(C=CC(=O)C=C3)O2)O[C@]2(CCC3(C=CC(=O)C=C3)O2)C1
InChIInChI=1S/C28H34O7/c1-2-3-4-5-6-24(31)32-23-19-27(17-15-25(33-27)11-7-21(29)8-12-25)35-28(20-23)18-16-26(34-28)13-9-22(30)10-14-26/h7-14,23H,2-6,15-20H2,1H3/t23?,27-,28+
InChIKeyFMTRESOBDJZRGR-YGQVVATNSA-N
MW482.57 g/mol
LogP4.56
Rot. Bonds6

About [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate

[(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate (PubChem CID 25034404) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate.

Molecular Properties

Compound Name[(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate
PubChem CID25034404
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name[(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate
SMILESCCCCCCC(=O)OC1C[C@]2(CCC3(C=CC(=O)C=C3)O2)O[C@]2(CCC3(C=CC(=O)C=C3)O2)C1
InChIInChI=1S/C28H34O7/c1-2-3-4-5-6-24(31)32-23-19-27(17-15-25(33-27)11-7-21(29)8-12-25)35-28(20-23)18-16-26(34-28)13-9-22(30)10-14-26/h7-14,23H,2-6,15-20H2,1H3/t23?,27-,28+
InChIKeyFMTRESOBDJZRGR-YGQVVATNSA-N
XLogP4.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate?
The IUPAC name of [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate (CID 25034404) is [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate.
What is the SMILES notation for [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate?
The canonical SMILES for [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate is CCCCCCC(=O)OC1C[C@]2(CCC3(C=CC(=O)C=C3)O2)O[C@]2(CCC3(C=CC(=O)C=C3)O2)C1.
What is the InChIKey of [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate?
The InChIKey is FMTRESOBDJZRGR-YGQVVATNSA-N. The full InChI is InChI=1S/C28H34O7/c1-2-3-4-5-6-24(31)32-23-19-27(17-15-25(33-27)11-7-21(29)8-12-25)35-28(20-23)18-16-26(34-28)13-9-22(30)10-14-26/h7-14,23H,2-6,15-20H2,1H3/t23?,27-,28+.
What are the key properties of [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate?
[(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate has a molecular weight of 482.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate is sourced from PubChem (CID 25034404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).