(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione

C19H22O4 — CID 57326617

IUPAC(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione
SMILESC=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3/C(=C\C)C(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C19H22O4/c1-6-10-13-14(22-16(10)21)15-17(3)9-8-12(20)18(4,11(17)7-2)19(15,5)23-13/h6-9,11,13-15H,2H2,1,3-5H3/b10-6+/t11-,13-,14+,15-,17+,18+,19-/m1/s1
InChIKeyGZIJJRCTNVDSSI-MZQSRYRPSA-N
MW314.38 g/mol
LogP2.60
Rot. Bonds1

About (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione

(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione (PubChem CID 57326617) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione.

Molecular Properties

Compound Name(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione
PubChem CID57326617
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione
SMILESC=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3/C(=C\C)C(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C19H22O4/c1-6-10-13-14(22-16(10)21)15-17(3)9-8-12(20)18(4,11(17)7-2)19(15,5)23-13/h6-9,11,13-15H,2H2,1,3-5H3/b10-6+/t11-,13-,14+,15-,17+,18+,19-/m1/s1
InChIKeyGZIJJRCTNVDSSI-MZQSRYRPSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.60
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'}

Analyze (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione
CID 162928103
(1S,2S,3R,6Z,7R,9R,10S,13R)-13-ethenyl-6-ethylidene-1,9,12,12-tetramethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradecane-5,11-dione
CID 15381481
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
CID 15385843
6a-hydroxy-3,6,9a-trimethyl-4,5,6,9b-tetrahydroazuleno[8,7-b]furan-2,9-dione
CID 162867595
(3aR,4S,5aR,9R,9aS,9bS)-4,9-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,6-dione
CID 162884076
4-ethenyl-5,5-dimethyl-1,3-dioxan-2-one
CID 10986484
(3Z,4R)-4-ethenyl-3-ethylideneoxolan-2-one
CID 102379183
(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one
CID 10760163
4-ethenyl-2,2,4-trimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 138755863
(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656
[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 163103485

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione?
The IUPAC name of (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione (CID 57326617) is (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione.
What is the SMILES notation for (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione?
The canonical SMILES for (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione is C=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3/C(=C\C)C(=O)O[C@@H]3[C@H]21.
What is the InChIKey of (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione?
The InChIKey is GZIJJRCTNVDSSI-MZQSRYRPSA-N. The full InChI is InChI=1S/C19H22O4/c1-6-10-13-14(22-16(10)21)15-17(3)9-8-12(20)18(4,11(17)7-2)19(15,5)23-13/h6-9,11,13-15H,2H2,1,3-5H3/b10-6+/t11-,13-,14+,15-,17+,18+,19-/m1/s1.
What are the key properties of (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione?
(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione has a molecular weight of 314.38 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-ene-5,11-dione is sourced from PubChem (CID 57326617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).