5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one

C13H18O4 — CID 134118554

IUPAC5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one
SMILESCC12CCC3C(C1)C(=C(O)OC3(C)C)C(=O)O2
InChIInChI=1S/C13H18O4/c1-12(2)8-4-5-13(3)6-7(8)9(10(14)16-12)11(15)17-13/h7-8,14H,4-6H2,1-3H3
InChIKeyVTGUMCRMQBJFJZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.30
Rot. Bonds

About 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one

5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one (PubChem CID 134118554) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one.

Molecular Properties

Compound Name5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one
PubChem CID134118554
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one
SMILESCC12CCC3C(C1)C(=C(O)OC3(C)C)C(=O)O2
InChIInChI=1S/C13H18O4/c1-12(2)8-4-5-13(3)6-7(8)9(10(14)16-12)11(15)17-13/h7-8,14H,4-6H2,1-3H3
InChIKeyVTGUMCRMQBJFJZ-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one with MolForge

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Related Compounds

[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
CID 100885303
1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one
CID 71619524
1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine
CID 166833008
1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]ethanone
CID 102294970
N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide
CID 100992129
(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
CID 102294975
(1R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
CID 130741525
(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione
CID 98546133
(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
CID 805050
(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol
CID 15286150
9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one
CID 162907654
(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one
CID 101200321

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one?
The IUPAC name of 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one (CID 134118554) is 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one.
What is the SMILES notation for 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one?
The canonical SMILES for 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one is CC12CCC3C(C1)C(=C(O)OC3(C)C)C(=O)O2.
What is the InChIKey of 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one?
The InChIKey is VTGUMCRMQBJFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-12(2)8-4-5-13(3)6-7(8)9(10(14)16-12)11(15)17-13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one?
5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one has a molecular weight of 238.28 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,7,7-trimethyl-2,6-dioxatricyclo[6.2.2.04,9]dodec-4-en-3-one is sourced from PubChem (CID 134118554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).