(5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene

C17H22O — CID 132557633

IUPAC(5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene
SMILESC[C@@H]1CC[C@@H]2C(=CC2(C)C)c2ccccc2CO1
InChIInChI=1S/C17H22O/c1-12-8-9-16-15(10-17(16,2)3)14-7-5-4-6-13(14)11-18-12/h4-7,10,12,16H,8-9,11H2,1-3H3/t12-,16-/m1/s1
InChIKeyYIZGMBFYIUMDSM-MLGOLLRUSA-N
MW242.36 g/mol
LogP4.42
Rot. Bonds

About (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene

(5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene (PubChem CID 132557633) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene.

Molecular Properties

Compound Name(5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene
PubChem CID132557633
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene
SMILESC[C@@H]1CC[C@@H]2C(=CC2(C)C)c2ccccc2CO1
InChIInChI=1S/C17H22O/c1-12-8-9-16-15(10-17(16,2)3)14-7-5-4-6-13(14)11-18-12/h4-7,10,12,16H,8-9,11H2,1-3H3/t12-,16-/m1/s1
InChIKeyYIZGMBFYIUMDSM-MLGOLLRUSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene?
The IUPAC name of (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene (CID 132557633) is (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene.
What is the SMILES notation for (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene?
The canonical SMILES for (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene is C[C@@H]1CC[C@@H]2C(=CC2(C)C)c2ccccc2CO1.
What is the InChIKey of (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene?
The InChIKey is YIZGMBFYIUMDSM-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H22O/c1-12-8-9-16-15(10-17(16,2)3)14-7-5-4-6-13(14)11-18-12/h4-7,10,12,16H,8-9,11H2,1-3H3/t12-,16-/m1/s1.
What are the key properties of (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene?
(5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene has a molecular weight of 242.36 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-4,4,8-trimethyl-9-oxatricyclo[9.4.0.02,5]pentadeca-1(15),2,11,13-tetraene is sourced from PubChem (CID 132557633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).