ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate

C25H30O4 — CID 88936457

IUPACethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@]12O[C@@]13CCC1C(C3C3C[C@@H]32)[C@H]2C[C@H]2C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C25H30O4/c1-3-28-20(27)6-9-24-19-12-16(19)22-21-15-11-14(15)18-10-13(26)4-7-23(18,2)17(21)5-8-25(22,24)29-24/h6,9-10,14-17,19,21-22H,3-5,7-8,11-12H2,1-2H3/t14-,15+,16?,17?,19+,21?,22?,23-,24+,25-/m1/s1
InChIKeyMZZGNOYKOFKUCX-HJEMLOSYSA-N
MW394.51 g/mol
LogP3.85
Rot. Bonds3

About ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate

ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate (PubChem CID 88936457) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate
PubChem CID88936457
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Nameethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@]12O[C@@]13CCC1C(C3C3C[C@@H]32)[C@H]2C[C@H]2C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C25H30O4/c1-3-28-20(27)6-9-24-19-12-16(19)22-21-15-11-14(15)18-10-13(26)4-7-23(18,2)17(21)5-8-25(22,24)29-24/h6,9-10,14-17,19,21-22H,3-5,7-8,11-12H2,1-2H3/t14-,15+,16?,17?,19+,21?,22?,23-,24+,25-/m1/s1
InChIKeyMZZGNOYKOFKUCX-HJEMLOSYSA-N
XLogP3.85
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate with MolForge

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Related Compounds

(1R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 59779299
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143842889
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-15-hydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 169442139
(4'R,5S,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2,7'-dione
CID 70822293
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(1R,2S,4S,10R,11S,14S,18S)-10,14-dimethyl-16-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 67742464
16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
CID 90753310
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 145403417
potassium 3-[(2R,4R,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]propanoate
CID 70480777

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate (CID 88936457) is ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate is CCOC(=O)C=C[C@@]12O[C@@]13CCC1C(C3C3C[C@@H]32)[C@H]2C[C@H]2C2=CC(=O)CC[C@@]21C.
What is the InChIKey of ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate?
The InChIKey is MZZGNOYKOFKUCX-HJEMLOSYSA-N. The full InChI is InChI=1S/C25H30O4/c1-3-28-20(27)6-9-24-19-12-16(19)22-21-15-11-14(15)18-10-13(26)4-7-23(18,2)17(21)5-8-25(22,24)29-24/h6,9-10,14-17,19,21-22H,3-5,7-8,11-12H2,1-2H3/t14-,15+,16?,17?,19+,21?,22?,23-,24+,25-/m1/s1.
What are the key properties of ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate?
ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate has a molecular weight of 394.51 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate is sourced from PubChem (CID 88936457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).