(1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one

C15H20O2 — CID 164666761

IUPAC(1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one
SMILESC[C@@H]1C=C[C@H]2C3=C1C(=O)OC[C@@]3(C)CC2(C)C
InChIInChI=1S/C15H20O2/c1-9-5-6-10-12-11(9)13(16)17-8-15(12,4)7-14(10,2)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10+,15-/m1/s1
InChIKeyGCPCUKTUAWPETO-HFBDOXOYSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds

About (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one

(1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one (PubChem CID 164666761) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one.

Molecular Properties

Compound Name(1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one
PubChem CID164666761
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one
SMILESC[C@@H]1C=C[C@H]2C3=C1C(=O)OC[C@@]3(C)CC2(C)C
InChIInChI=1S/C15H20O2/c1-9-5-6-10-12-11(9)13(16)17-8-15(12,4)7-14(10,2)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10+,15-/m1/s1
InChIKeyGCPCUKTUAWPETO-HFBDOXOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one
CID 166634912
Bemadienolide
CID 12300028
(1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
CID 15818227
(1S,8S)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
CID 101687154
1,5,10-Trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
CID 163014273
10-Oxodihydrobotry-1(9),4(5)-diendial
CID 11806540
6,6,9a-trimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one
CID 12300027
(1S,8S,13S)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
CID 15818228
(5aS,9aR)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one
CID 124356308
(1S,8R,13S)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
CID 163014274
(1S,8R,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
CID 163014275
(5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
CID 163187109

Frequently Asked Questions

What is the IUPAC name of (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one?
The IUPAC name of (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one (CID 164666761) is (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one.
What is the SMILES notation for (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one?
The canonical SMILES for (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one is C[C@@H]1C=C[C@H]2C3=C1C(=O)OC[C@@]3(C)CC2(C)C.
What is the InChIKey of (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one?
The InChIKey is GCPCUKTUAWPETO-HFBDOXOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-6-10-12-11(9)13(16)17-8-15(12,4)7-14(10,2)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10+,15-/m1/s1.
What are the key properties of (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one?
(1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one is sourced from PubChem (CID 164666761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).