12-Epi-eupalmerone

C20H28O4 — CID 5472714

IUPAC(1S,3R,5R,8E,13R,15R)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione
SMILESC[C@@H]1CCC/C(=C/CC[C@@]2([C@H](O2)C[C@@H]3[C@H](C1=O)OC(=O)C3=C)C)/C
InChIInChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8,13,15-16,18H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15+,16-,18-,20-/m1/s1
InChIKeyFGMVUGQMSRSYDL-JDROQCLMSA-N
MW332.40 g/mol
LogP3.60
Rot. Bonds

About 12-Epi-eupalmerone

12-Epi-eupalmerone (PubChem CID 5472714) has the molecular formula C20H28O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,3R,5R,8E,13R,15R)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione.

Molecular Properties

Compound Name12-Epi-eupalmerone
PubChem CID5472714
Molecular FormulaC20H28O4
Molecular Weight332.40 g/mol
Exact Mass332.20
IUPAC Name(1S,3R,5R,8E,13R,15R)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione
SMILESC[C@@H]1CCC/C(=C/CC[C@@]2([C@H](O2)C[C@@H]3[C@H](C1=O)OC(=O)C3=C)C)/C
InChIInChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8,13,15-16,18H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15+,16-,18-,20-/m1/s1
InChIKeyFGMVUGQMSRSYDL-JDROQCLMSA-N
XLogP3.60
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity590

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Scandenolide
CID 44398226
Elephantopin
CID 442206
Bipinnatin P
CID 24853540
(3,8-Dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl) acetate
CID 95587
methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44409570
Enhydrin
CID 5281441
[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 11728160
[(1S,2R,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 44383511
[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
CID 11222133
Elephantoin
CID 73409
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 13895602
11-Dehydrosinulariolide
CID 137628341

Frequently Asked Questions

What is the IUPAC name of 12-Epi-eupalmerone?
The IUPAC name of 12-Epi-eupalmerone (CID 5472714) is (1S,3R,5R,8E,13R,15R)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione.
What is the SMILES notation for 12-Epi-eupalmerone?
The canonical SMILES for 12-Epi-eupalmerone is C[C@@H]1CCC/C(=C/CC[C@@]2([C@H](O2)C[C@@H]3[C@H](C1=O)OC(=O)C3=C)C)/C.
What is the InChIKey of 12-Epi-eupalmerone?
The InChIKey is FGMVUGQMSRSYDL-JDROQCLMSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8,13,15-16,18H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15+,16-,18-,20-/m1/s1.
What are the key properties of 12-Epi-eupalmerone?
12-Epi-eupalmerone has a molecular weight of 332.40 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-Epi-eupalmerone is sourced from PubChem (CID 5472714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).