(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

C19H22O4 — CID 162928103

IUPAC(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
SMILESC=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3C(=CC)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/t11-,13-,14+,15-,17+,18+,19-/m1/s1
InChIKeyGZIJJRCTNVDSSI-PLKZDPFXSA-N
MW314.38 g/mol
LogP2.60
Rot. Bonds1

About (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

(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 (PubChem CID 162928103) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162928103
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(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
SMILESC=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3C(=CC)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/t11-,13-,14+,15-,17+,18+,19-/m1/s1
InChIKeyGZIJJRCTNVDSSI-PLKZDPFXSA-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,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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3C(=CC)C(=O)O[C@@H]3[C@H]21.
What is the InChIKey of (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?
The InChIKey is GZIJJRCTNVDSSI-PLKZDPFXSA-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/t11-,13-,14+,15-,17+,18+,19-/m1/s1.
What are the key properties of (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?
(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 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,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 162928103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).