(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one

C20H28O2 — CID 166634912

IUPAC(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one
SMILESC=C1CC/C=C(\C)C[C@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@@H]32
InChIInChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(15(3)19(21)22-17)9-11-20(18,4)10-8-13/h7,17-18H,1,5-6,8-12H2,2-4H3/b14-7+/t17-,18+,20-/m1/s1
InChIKeyVCFLGYKQUIAAOB-PCOJCTDQSA-N
MW300.44 g/mol
LogP5.11
Rot. Bonds

About (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one

(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one (PubChem CID 166634912) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one.

Molecular Properties

Compound Name(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one
PubChem CID166634912
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one
SMILESC=C1CC/C=C(\C)C[C@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@@H]32
InChIInChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(15(3)19(21)22-17)9-11-20(18,4)10-8-13/h7,17-18H,1,5-6,8-12H2,2-4H3/b14-7+/t17-,18+,20-/m1/s1
InChIKeyVCFLGYKQUIAAOB-PCOJCTDQSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one?
The IUPAC name of (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one (CID 166634912) is (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one.
What is the SMILES notation for (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one?
The canonical SMILES for (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one is C=C1CC/C=C(\C)C[C@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@@H]32.
What is the InChIKey of (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one?
The InChIKey is VCFLGYKQUIAAOB-PCOJCTDQSA-N. The full InChI is InChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(15(3)19(21)22-17)9-11-20(18,4)10-8-13/h7,17-18H,1,5-6,8-12H2,2-4H3/b14-7+/t17-,18+,20-/m1/s1.
What are the key properties of (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one?
(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one has a molecular weight of 300.44 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one is sourced from PubChem (CID 166634912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).