(3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one

C16H22O3 — CID 101223423

IUPAC(3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one
SMILESC[C@@H]1C[C@@H](C)OC2=C(C=C[C@H]3[C@@H](C2)C3(C)C)C(=O)O1
InChIInChI=1S/C16H22O3/c1-9-7-10(2)19-15(17)11-5-6-12-13(16(12,3)4)8-14(11)18-9/h5-6,9-10,12-13H,7-8H2,1-4H3/t9-,10-,12+,13-/m1/s1
InChIKeyQDQJRYYIZJAIQE-VCDKRKBESA-N
MW262.35 g/mol
LogP3.21
Rot. Bonds

About (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one

(3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one (PubChem CID 101223423) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one.

Molecular Properties

Compound Name(3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one
PubChem CID101223423
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one
SMILESC[C@@H]1C[C@@H](C)OC2=C(C=C[C@H]3[C@@H](C2)C3(C)C)C(=O)O1
InChIInChI=1S/C16H22O3/c1-9-7-10(2)19-15(17)11-5-6-12-13(16(12,3)4)8-14(11)18-9/h5-6,9-10,12-13H,7-8H2,1-4H3/t9-,10-,12+,13-/m1/s1
InChIKeyQDQJRYYIZJAIQE-VCDKRKBESA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one?
The IUPAC name of (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one (CID 101223423) is (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one.
What is the SMILES notation for (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one?
The canonical SMILES for (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one is C[C@@H]1C[C@@H](C)OC2=C(C=C[C@H]3[C@@H](C2)C3(C)C)C(=O)O1.
What is the InChIKey of (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one?
The InChIKey is QDQJRYYIZJAIQE-VCDKRKBESA-N. The full InChI is InChI=1S/C16H22O3/c1-9-7-10(2)19-15(17)11-5-6-12-13(16(12,3)4)8-14(11)18-9/h5-6,9-10,12-13H,7-8H2,1-4H3/t9-,10-,12+,13-/m1/s1.
What are the key properties of (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one?
(3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one has a molecular weight of 262.35 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1(8),6-dien-9-one is sourced from PubChem (CID 101223423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).