(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione

C20H26O4 — CID 163105526

IUPAC(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione
SMILESC/C=C(/C)C(=O)[C@@H]1C=C(C)CC[C@@]23OC(=O)[C@H](C)[C@@H]2CC(=O)[C@]13C
InChIInChI=1S/C20H26O4/c1-6-12(3)17(22)15-9-11(2)7-8-20-14(13(4)18(23)24-20)10-16(21)19(15,20)5/h6,9,13-15H,7-8,10H2,1-5H3/b12-6-/t13-,14+,15+,19+,20-/m1/s1
InChIKeyPLGQNLAPGDISAV-MXUWLKCASA-N
MW330.42 g/mol
LogP3.40
Rot. Bonds2

About (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione

(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione (PubChem CID 163105526) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione
PubChem CID163105526
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione
SMILESC/C=C(/C)C(=O)[C@@H]1C=C(C)CC[C@@]23OC(=O)[C@H](C)[C@@H]2CC(=O)[C@]13C
InChIInChI=1S/C20H26O4/c1-6-12(3)17(22)15-9-11(2)7-8-20-14(13(4)18(23)24-20)10-16(21)19(15,20)5/h6,9,13-15H,7-8,10H2,1-5H3/b12-6-/t13-,14+,15+,19+,20-/m1/s1
InChIKeyPLGQNLAPGDISAV-MXUWLKCASA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.40
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'}

Analyze (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione with MolForge

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Related Compounds

(8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione
CID 171345079
(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone
CID 10979942
Methyl 5,15,15-trimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
CID 20693068
8-Acetyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59944131
(4,8,11-Trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) 2-methylbut-2-enoate
CID 162929563
1-(3-Methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339244
1-(2-Methylprop-2-enoyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339245
(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione
CID 11253673
ethyl (1R,5R)-6-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2-oxobicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 16100893
5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
CID 44817209
(4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl) (Z)-2-methylbut-2-enoate
CID 146115930
[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162929564

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione?
The IUPAC name of (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione (CID 163105526) is (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione.
What is the SMILES notation for (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione?
The canonical SMILES for (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione is C/C=C(/C)C(=O)[C@@H]1C=C(C)CC[C@@]23OC(=O)[C@H](C)[C@@H]2CC(=O)[C@]13C.
What is the InChIKey of (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione?
The InChIKey is PLGQNLAPGDISAV-MXUWLKCASA-N. The full InChI is InChI=1S/C20H26O4/c1-6-12(3)17(22)15-9-11(2)7-8-20-14(13(4)18(23)24-20)10-16(21)19(15,20)5/h6,9,13-15H,7-8,10H2,1-5H3/b12-6-/t13-,14+,15+,19+,20-/m1/s1.
What are the key properties of (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione?
(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione has a molecular weight of 330.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione is sourced from PubChem (CID 163105526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).