(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

C20H26O4 — CID 15381481

IUPAC(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
SMILESC=C[C@H]1C(C)(C)C(=O)[C@H]2C[C@]1(C)[C@H]1[C@H]3OC(=O)/C(=C\C)[C@H]3O[C@@]21C
InChIInChI=1S/C20H26O4/c1-7-10-13-14(23-17(10)22)15-19(5)9-11(20(15,6)24-13)16(21)18(3,4)12(19)8-2/h7-8,11-15H,2,9H2,1,3-6H3/b10-7-/t11-,12+,13-,14+,15-,19+,20+/m1/s1
InChIKeyWYOPVCJAKMHFLL-VHTULQGASA-N
MW330.42 g/mol
LogP3.07
Rot. Bonds1

About (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

(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 (PubChem CID 15381481) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15381481
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(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
SMILESC=C[C@H]1C(C)(C)C(=O)[C@H]2C[C@]1(C)[C@H]1[C@H]3OC(=O)/C(=C\C)[C@H]3O[C@@]21C
InChIInChI=1S/C20H26O4/c1-7-10-13-14(23-17(10)22)15-19(5)9-11(20(15,6)24-13)16(21)18(3,4)12(19)8-2/h7-8,11-15H,2,9H2,1,3-6H3/b10-7-/t11-,12+,13-,14+,15-,19+,20+/m1/s1
InChIKeyWYOPVCJAKMHFLL-VHTULQGASA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.07
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H]1C(C)(C)C(=O)[C@H]2C[C@]1(C)[C@H]1[C@H]3OC(=O)/C(=C\C)[C@H]3O[C@@]21C.
What is the InChIKey of (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?
The InChIKey is WYOPVCJAKMHFLL-VHTULQGASA-N. The full InChI is InChI=1S/C20H26O4/c1-7-10-13-14(23-17(10)22)15-19(5)9-11(20(15,6)24-13)16(21)18(3,4)12(19)8-2/h7-8,11-15H,2,9H2,1,3-6H3/b10-7-/t11-,12+,13-,14+,15-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.42 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15381481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).