(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one

C15H20O2 — CID 101218888

IUPAC(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one
SMILESC[C@H]1CC=C2C3=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/h6,9H,5,7-8H2,1-4H3/t9-,15+/m0/s1
InChIKeyPCEVLQFNPPWJEB-BJOHPYRUSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one

(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one (PubChem CID 101218888) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one.

Molecular Properties

Compound Name(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one
PubChem CID101218888
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one
SMILESC[C@H]1CC=C2C3=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/h6,9H,5,7-8H2,1-4H3/t9-,15+/m0/s1
InChIKeyPCEVLQFNPPWJEB-BJOHPYRUSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

10-Oxodihydrobotry-1(9),4(5)-diendial
CID 11806540
2,3-8,9-Bisanhydrolactarorufin
CID 10977292
(1R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-8(12),10-dien-7-one
CID 164666761
6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione
CID 177346142
(7aR)-6,6,7a-trimethyl-5,7-dihydro-1H-cyclopenta[c]pyran-3-one
CID 46944542
2,2,4,9-Tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one
CID 73110634
(6R,7aR)-6,7a-dimethyl-1,5,6,7-tetrahydrocyclopenta[c]pyran-3-one
CID 101253735
9,9-dimethyl-8aH-benzo[f][2]benzofuran-1,3-dione
CID 101669752
diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate
CID 102412736

Frequently Asked Questions

What is the IUPAC name of (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one?
The IUPAC name of (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one (CID 101218888) is (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one.
What is the SMILES notation for (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one?
The canonical SMILES for (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one is C[C@H]1CC=C2C3=C1C(=O)OC[C@@]3(C)CC2(C)C.
What is the InChIKey of (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one?
The InChIKey is PCEVLQFNPPWJEB-BJOHPYRUSA-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/h6,9H,5,7-8H2,1-4H3/t9-,15+/m0/s1.
What are the key properties of (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one?
(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one is sourced from PubChem (CID 101218888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).