(1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione

C20H24O4 — CID 15343889

IUPAC(1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione
SMILESC=C[C@H]1C(C)(C)C(=O)[C@@H]2CC=C3C(=O)O[C@H]4[C@@H]3[C@@H]2[C@]1(C)[C@@H]4C(C)=O
InChIInChI=1S/C20H24O4/c1-6-12-19(3,4)17(22)11-8-7-10-13-15(11)20(12,5)14(9(2)21)16(13)24-18(10)23/h6-7,11-16H,1,8H2,2-5H3/t11-,12+,13+,14-,15-,16+,20+/m1/s1
InChIKeyXBHFSRRXPYMPED-VUTIQODZSA-N
MW328.41 g/mol
LogP2.73
Rot. Bonds2

About (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione

(1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione (PubChem CID 15343889) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione.

Molecular Properties

Compound Name(1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione
PubChem CID15343889
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione
SMILESC=C[C@H]1C(C)(C)C(=O)[C@@H]2CC=C3C(=O)O[C@H]4[C@@H]3[C@@H]2[C@]1(C)[C@@H]4C(C)=O
InChIInChI=1S/C20H24O4/c1-6-12-19(3,4)17(22)11-8-7-10-13-15(11)20(12,5)14(9(2)21)16(13)24-18(10)23/h6-7,11-16H,1,8H2,2-5H3/t11-,12+,13+,14-,15-,16+,20+/m1/s1
InChIKeyXBHFSRRXPYMPED-VUTIQODZSA-N
XLogP2.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione?
The IUPAC name of (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione (CID 15343889) is (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione.
What is the SMILES notation for (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione?
The canonical SMILES for (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione is C=C[C@H]1C(C)(C)C(=O)[C@@H]2CC=C3C(=O)O[C@H]4[C@@H]3[C@@H]2[C@]1(C)[C@@H]4C(C)=O.
What is the InChIKey of (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione?
The InChIKey is XBHFSRRXPYMPED-VUTIQODZSA-N. The full InChI is InChI=1S/C20H24O4/c1-6-12-19(3,4)17(22)11-8-7-10-13-15(11)20(12,5)14(9(2)21)16(13)24-18(10)23/h6-7,11-16H,1,8H2,2-5H3/t11-,12+,13+,14-,15-,16+,20+/m1/s1.
What are the key properties of (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione?
(1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione has a molecular weight of 328.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10R,11S,12S,13R,14S)-14-acetyl-10-ethenyl-9,9,11-trimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-ene-3,8-dione is sourced from PubChem (CID 15343889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).