(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione

C20H26O3 — CID 25178793

IUPAC(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/C(=O)C1)OC3=O)C2(C)C
InChIInChI=1S/C20H26O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h10,14,17H,1,5-9,11H2,2-4H3/b13-10+/t14-,17-/m1/s1
InChIKeyYKYLWLYNDKXVIF-MKLFLIHKSA-N
MW314.43 g/mol
LogP4.29
Rot. Bonds

About (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione

(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione (PubChem CID 25178793) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione.

Molecular Properties

Compound Name(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
PubChem CID25178793
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/C(=O)C1)OC3=O)C2(C)C
InChIInChI=1S/C20H26O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h10,14,17H,1,5-9,11H2,2-4H3/b13-10+/t14-,17-/m1/s1
InChIKeyYKYLWLYNDKXVIF-MKLFLIHKSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
The IUPAC name of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione (CID 25178793) is (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione.
What is the SMILES notation for (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
The canonical SMILES for (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione is C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/C(=O)C1)OC3=O)C2(C)C.
What is the InChIKey of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
The InChIKey is YKYLWLYNDKXVIF-MKLFLIHKSA-N. The full InChI is InChI=1S/C20H26O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h10,14,17H,1,5-9,11H2,2-4H3/b13-10+/t14-,17-/m1/s1.
What are the key properties of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione has a molecular weight of 314.43 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione is sourced from PubChem (CID 25178793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).