(1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione

C19H20O4 — CID 15227437

IUPAC(1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3CC(C)=C(C2=O)[C@H]13
InChIInChI=1S/C19H20O4/c1-8(2)10-5-11(20)7-13-12(6-10)16-17-14(23-19(16)22)4-9(3)15(17)18(13)21/h10,14,16-17H,1,4-7H2,2-3H3/t10-,14-,16+,17-/m1/s1
InChIKeyBFJXMCOXWGLNFP-BFPUKSLXSA-N
MW312.37 g/mol
LogP2.69
Rot. Bonds1

About (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione

(1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione (PubChem CID 15227437) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione.

Molecular Properties

Compound Name(1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione
PubChem CID15227437
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3CC(C)=C(C2=O)[C@H]13
InChIInChI=1S/C19H20O4/c1-8(2)10-5-11(20)7-13-12(6-10)16-17-14(23-19(16)22)4-9(3)15(17)18(13)21/h10,14,16-17H,1,4-7H2,2-3H3/t10-,14-,16+,17-/m1/s1
InChIKeyBFJXMCOXWGLNFP-BFPUKSLXSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione?
The IUPAC name of (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione (CID 15227437) is (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione.
What is the SMILES notation for (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione?
The canonical SMILES for (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione is C=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3CC(C)=C(C2=O)[C@H]13.
What is the InChIKey of (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione?
The InChIKey is BFJXMCOXWGLNFP-BFPUKSLXSA-N. The full InChI is InChI=1S/C19H20O4/c1-8(2)10-5-11(20)7-13-12(6-10)16-17-14(23-19(16)22)4-9(3)15(17)18(13)21/h10,14,16-17H,1,4-7H2,2-3H3/t10-,14-,16+,17-/m1/s1.
What are the key properties of (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione?
(1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione has a molecular weight of 312.37 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,13R,16S)-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadeca-2(8),10-diene-6,9,15-trione is sourced from PubChem (CID 15227437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).