(1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene

C15H20O — CID 11148642

IUPAC(1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene
SMILESCC1=CC[C@H]2[C@@H]([C@H]3C(C)=COC=C13)C2(C)C
InChIInChI=1S/C15H20O/c1-9-5-6-12-14(15(12,3)4)13-10(2)7-16-8-11(9)13/h5,7-8,12-14H,6H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyQBJIOYPULQIUMZ-IHRRRGAJSA-N
MW216.32 g/mol
LogP4.04
Rot. Bonds

About (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene

(1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene (PubChem CID 11148642) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene.

Molecular Properties

Compound Name(1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene
PubChem CID11148642
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene
SMILESCC1=CC[C@H]2[C@@H]([C@H]3C(C)=COC=C13)C2(C)C
InChIInChI=1S/C15H20O/c1-9-5-6-12-14(15(12,3)4)13-10(2)7-16-8-11(9)13/h5,7-8,12-14H,6H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyQBJIOYPULQIUMZ-IHRRRGAJSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene?
The IUPAC name of (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene (CID 11148642) is (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene.
What is the SMILES notation for (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene?
The canonical SMILES for (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene is CC1=CC[C@H]2[C@@H]([C@H]3C(C)=COC=C13)C2(C)C.
What is the InChIKey of (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene?
The InChIKey is QBJIOYPULQIUMZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H20O/c1-9-5-6-12-14(15(12,3)4)13-10(2)7-16-8-11(9)13/h5,7-8,12-14H,6H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene?
(1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene has a molecular weight of 216.32 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8,11-triene is sourced from PubChem (CID 11148642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).