(1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene

C17H22O — CID 6571901

IUPAC(1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene
SMILESCC1(C)O[C@H]2c3ccccc3[C@]3(C)CC[C@H]1C[C@@H]23
InChIInChI=1S/C17H22O/c1-16(2)11-8-9-17(3)13-7-5-4-6-12(13)15(18-16)14(17)10-11/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14-,15-,17-/m0/s1
InChIKeyIKOLIGYNXYWECM-SIUGBPQLSA-N
MW242.36 g/mol
LogP4.22
Rot. Bonds

About (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene

(1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene (PubChem CID 6571901) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene
PubChem CID6571901
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene
SMILESCC1(C)O[C@H]2c3ccccc3[C@]3(C)CC[C@H]1C[C@@H]23
InChIInChI=1S/C17H22O/c1-16(2)11-8-9-17(3)13-7-5-4-6-12(13)15(18-16)14(17)10-11/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14-,15-,17-/m0/s1
InChIKeyIKOLIGYNXYWECM-SIUGBPQLSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene?
The IUPAC name of (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene (CID 6571901) is (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene.
What is the SMILES notation for (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene?
The canonical SMILES for (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene is CC1(C)O[C@H]2c3ccccc3[C@]3(C)CC[C@H]1C[C@@H]23.
What is the InChIKey of (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene?
The InChIKey is IKOLIGYNXYWECM-SIUGBPQLSA-N. The full InChI is InChI=1S/C17H22O/c1-16(2)11-8-9-17(3)13-7-5-4-6-12(13)15(18-16)14(17)10-11/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14-,15-,17-/m0/s1.
What are the key properties of (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene?
(1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene has a molecular weight of 242.36 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,11S,13R)-1,10,10-trimethyl-9-oxatetracyclo[9.2.2.02,7.08,13]pentadeca-2,4,6-triene is sourced from PubChem (CID 6571901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).