(3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one

C16H22O3 — CID 101223426

IUPAC(3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one
SMILESC[C@@H]1C[C@@H](C)OC2=C[C@@H]3[C@H](CC=C2C(=O)O1)C3(C)C
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/h5,8-10,12-13H,6-7H2,1-4H3/t9-,10-,12+,13-/m1/s1
InChIKeyXWXIVDCVSFMUCM-VCDKRKBESA-N
MW262.35 g/mol
LogP3.21
Rot. Bonds

About (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one

(3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one (PubChem CID 101223426) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one.

Molecular Properties

Compound Name(3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one
PubChem CID101223426
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one
SMILESC[C@@H]1C[C@@H](C)OC2=C[C@@H]3[C@H](CC=C2C(=O)O1)C3(C)C
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/h5,8-10,12-13H,6-7H2,1-4H3/t9-,10-,12+,13-/m1/s1
InChIKeyXWXIVDCVSFMUCM-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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one?
The IUPAC name of (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one (CID 101223426) is (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one.
What is the SMILES notation for (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one?
The canonical SMILES for (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one is C[C@@H]1C[C@@H](C)OC2=C[C@@H]3[C@H](CC=C2C(=O)O1)C3(C)C.
What is the InChIKey of (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one?
The InChIKey is XWXIVDCVSFMUCM-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/h5,8-10,12-13H,6-7H2,1-4H3/t9-,10-,12+,13-/m1/s1.
What are the key properties of (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one?
(3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-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 (3S,5S,11R,13R)-4,4,11,13-tetramethyl-10,14-dioxatricyclo[6.6.0.03,5]tetradeca-1,7-dien-9-one is sourced from PubChem (CID 101223426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).