methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate

C30H34O4 — CID 23180143

IUPACmethyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate
SMILESCOC(=O)CCCC1(C)Cc2c3cc4cc5cc1ccc5cc4c2CC3(C)CCCC(=O)OC
InChIInChI=1S/C30H34O4/c1-29(11-5-7-27(31)33-3)18-25-24-17-30(2,12-6-8-28(32)34-4)26(25)16-21-13-20-14-22(29)10-9-19(20)15-23(21)24/h9-10,13-16H,5-8,11-12,17-18H2,1-4H3
InChIKeyXKBJFXLNYSQUEL-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.31
Rot. Bonds8

About methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate

methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate (PubChem CID 23180143) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate
PubChem CID23180143
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Namemethyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate
SMILESCOC(=O)CCCC1(C)Cc2c3cc4cc5cc1ccc5cc4c2CC3(C)CCCC(=O)OC
InChIInChI=1S/C30H34O4/c1-29(11-5-7-27(31)33-3)18-25-24-17-30(2,12-6-8-28(32)34-4)26(25)16-21-13-20-14-22(29)10-9-19(20)15-23(21)24/h9-10,13-16H,5-8,11-12,17-18H2,1-4H3
InChIKeyXKBJFXLNYSQUEL-UHFFFAOYSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate?
The IUPAC name of methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate (CID 23180143) is methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate.
What is the SMILES notation for methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate?
The canonical SMILES for methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate is COC(=O)CCCC1(C)Cc2c3cc4cc5cc1ccc5cc4c2CC3(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate?
The InChIKey is XKBJFXLNYSQUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-29(11-5-7-27(31)33-3)18-25-24-17-30(2,12-6-8-28(32)34-4)26(25)16-21-13-20-14-22(29)10-9-19(20)15-23(21)24/h9-10,13-16H,5-8,11-12,17-18H2,1-4H3.
What are the key properties of methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate?
methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate has a molecular weight of 458.60 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-(4-methoxy-4-oxobutyl)-8,16-dimethyl-16-pentacyclo[8.5.3.03,13.05,11.07,18]octadeca-1,3,5,7(18),10,12,14-heptaenyl]butanoate is sourced from PubChem (CID 23180143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).