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

C35H48O7 — CID 25034405

IUPAC[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1C[C@]2(CCC3(C=CC(=O)C=C3)O2)O[C@]2(CCC3(C=CC(=O)C=C3)O2)C1
InChIInChI=1S/C35H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(38)39-30-26-34(24-22-32(40-34)18-14-28(36)15-19-32)42-35(27-30)25-23-33(41-35)20-16-29(37)17-21-33/h14-21,30H,2-13,22-27H2,1H3/t30?,34-,35+
InChIKeyKGOMIYQMNOAKTB-ALGYROGWSA-N
MW580.76 g/mol
LogP7.29
Rot. Bonds13

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

[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate (PubChem CID 25034405) has the molecular formula C35H48O7 and a molecular weight of 580.76 g/mol. Its IUPAC name is [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate.

Molecular Properties

Compound Name[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
PubChem CID25034405
Molecular FormulaC35H48O7
Molecular Weight580.76 g/mol
Exact Mass580.34
IUPAC Name[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1C[C@]2(CCC3(C=CC(=O)C=C3)O2)O[C@]2(CCC3(C=CC(=O)C=C3)O2)C1
InChIInChI=1S/C35H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(38)39-30-26-34(24-22-32(40-34)18-14-28(36)15-19-32)42-35(27-30)25-23-33(41-35)20-16-29(37)17-21-33/h14-21,30H,2-13,22-27H2,1H3/t30?,34-,35+
InChIKeyKGOMIYQMNOAKTB-ALGYROGWSA-N
XLogP7.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 25259398
octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 44587279
(2R,4R,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 44613556
N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide
CID 68771810
cyclobutyl pentadecanoate
CID 46229794
cyclopropyl decanoate
CID 154321154
bis(2,2,6,6-tetrakis-decylpiperidin-4-yl) hexanedioate
CID 150982146
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(2R,6S)-2-hydroxy-4-(2-oxopropyl)-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 135009262
(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate
CID 163102197
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;(2,2,6,6-tetramethylpiperidin-4-yl) butanoate
CID 161160145
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;2,2,6,6-tetramethylpiperidin-4-one
CID 137378199

Frequently Asked Questions

What is the IUPAC name of [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate?
The IUPAC name of [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate (CID 25034405) is [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate.
What is the SMILES notation for [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate?
The canonical SMILES for [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate is CCCCCCCCCCCCCC(=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 [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate?
The InChIKey is KGOMIYQMNOAKTB-ALGYROGWSA-N. The full InChI is InChI=1S/C35H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(38)39-30-26-34(24-22-32(40-34)18-14-28(36)15-19-32)42-35(27-30)25-23-33(41-35)20-16-29(37)17-21-33/h14-21,30H,2-13,22-27H2,1H3/t30?,34-,35+.
What are the key properties of [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate?
[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate has a molecular weight of 580.76 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate is sourced from PubChem (CID 25034405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).