butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate

C27H34O4 — CID 91181292

IUPACbutyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
SMILESCCCCOC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)[C@@]13CC2
InChIInChI=1S/C27H34O4/c1-4-5-14-31-24(30)19-16-17-15-18(28)6-12-26(17,3)20-8-13-27-21(23(19)20)7-10-25(27,2)11-9-22(27)29/h7,16,19H,4-6,8-15H2,1-3H3/t19-,25+,26?,27-/m1/s1
InChIKeyBIHYPCVNAADROC-FCRKTZSGSA-N
MW422.57 g/mol
LogP5.42
Rot. Bonds4

About butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate

butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate (PubChem CID 91181292) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate.

Molecular Properties

Compound Namebutyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
PubChem CID91181292
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Namebutyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
SMILESCCCCOC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)[C@@]13CC2
InChIInChI=1S/C27H34O4/c1-4-5-14-31-24(30)19-16-17-15-18(28)6-12-26(17,3)20-8-13-27-21(23(19)20)7-10-25(27,2)11-9-22(27)29/h7,16,19H,4-6,8-15H2,1-3H3/t19-,25+,26?,27-/m1/s1
InChIKeyBIHYPCVNAADROC-FCRKTZSGSA-N
XLogP5.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate with MolForge

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Related Compounds

butyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 91608452
propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 90748115
2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 91247514
(5R,9R,20R)-N,N,5,13-tetramethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxamide
CID 59047551
propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)
CID 159154368
(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-1(12),2,17-triene-8,16-dione
CID 59086354
(5R)-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-8,16-dione
CID 59086393
butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
CID 15496932
butyl 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 141094411
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate
CID 166759913
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700

Frequently Asked Questions

What is the IUPAC name of butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?
The IUPAC name of butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate (CID 91181292) is butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate.
What is the SMILES notation for butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?
The canonical SMILES for butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate is CCCCOC(=O)[C@@H]1C=C2CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)[C@@]13CC2.
What is the InChIKey of butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?
The InChIKey is BIHYPCVNAADROC-FCRKTZSGSA-N. The full InChI is InChI=1S/C27H34O4/c1-4-5-14-31-24(30)19-16-17-15-18(28)6-12-26(17,3)20-8-13-27-21(23(19)20)7-10-25(27,2)11-9-22(27)29/h7,16,19H,4-6,8-15H2,1-3H3/t19-,25+,26?,27-/m1/s1.
What are the key properties of butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate?
butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate is sourced from PubChem (CID 91181292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).