(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione

C20H26O4 — CID 134962209

IUPAC(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione
SMILESCC1C=C[C@H]2[C@H](C(=O)C1)[C@@H]1C(=O)O[C@H]3[C@@H]1[C@]2(C)C(=O)C[C@H]3C(C)C
InChIInChI=1S/C20H26O4/c1-9(2)11-8-14(22)20(4)12-6-5-10(3)7-13(21)15(12)16-17(20)18(11)24-19(16)23/h5-6,9-12,15-18H,7-8H2,1-4H3/t10?,11-,12-,15+,16-,17+,18+,20-/m0/s1
InChIKeyGSFOWQYAIJDWMY-BNIURFNXSA-N
MW330.42 g/mol
LogP2.81
Rot. Bonds1

About (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione

(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione (PubChem CID 134962209) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione.

Molecular Properties

Compound Name(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione
PubChem CID134962209
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione
SMILESCC1C=C[C@H]2[C@H](C(=O)C1)[C@@H]1C(=O)O[C@H]3[C@@H]1[C@]2(C)C(=O)C[C@H]3C(C)C
InChIInChI=1S/C20H26O4/c1-9(2)11-8-14(22)20(4)12-6-5-10(3)7-13(21)15(12)16-17(20)18(11)24-19(16)23/h5-6,9-12,15-18H,7-8H2,1-4H3/t10?,11-,12-,15+,16-,17+,18+,20-/m0/s1
InChIKeyGSFOWQYAIJDWMY-BNIURFNXSA-N
XLogP2.81
TPSA60.44 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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione?
The IUPAC name of (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione (CID 134962209) is (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione.
What is the SMILES notation for (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione?
The canonical SMILES for (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione is CC1C=C[C@H]2[C@H](C(=O)C1)[C@@H]1C(=O)O[C@H]3[C@@H]1[C@]2(C)C(=O)C[C@H]3C(C)C.
What is the InChIKey of (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione?
The InChIKey is GSFOWQYAIJDWMY-BNIURFNXSA-N. The full InChI is InChI=1S/C20H26O4/c1-9(2)11-8-14(22)20(4)12-6-5-10(3)7-13(21)15(12)16-17(20)18(11)24-19(16)23/h5-6,9-12,15-18H,7-8H2,1-4H3/t10?,11-,12-,15+,16-,17+,18+,20-/m0/s1.
What are the key properties of (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione?
(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione has a molecular weight of 330.42 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione is sourced from PubChem (CID 134962209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).