(6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol

C27H28O6 — CID 162192644

IUPAC(6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol
SMILESC.CC(=O)Oc1ccc(OC(C)=O)c2c1C1C=CC2C1.Oc1ccc(O)c2c1C1C=CC2C1
InChIInChI=1S/C15H14O4.C11H10O2.CH4/c1-8(16)18-12-5-6-13(19-9(2)17)15-11-4-3-10(7-11)14(12)15;12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11;/h3-6,10-11H,7H2,1-2H3;1-4,6-7,12-13H,5H2;1H4
InChIKeyZQNBWJCFWAFMHA-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.55
Rot. Bonds2

About (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol

(6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol (PubChem CID 162192644) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol.

Molecular Properties

Compound Name(6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol
PubChem CID162192644
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name(6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol
SMILESC.CC(=O)Oc1ccc(OC(C)=O)c2c1C1C=CC2C1.Oc1ccc(O)c2c1C1C=CC2C1
InChIInChI=1S/C15H14O4.C11H10O2.CH4/c1-8(16)18-12-5-6-13(19-9(2)17)15-11-4-3-10(7-11)14(12)15;12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11;/h3-6,10-11H,7H2,1-2H3;1-4,6-7,12-13H,5H2;1H4
InChIKeyZQNBWJCFWAFMHA-UHFFFAOYSA-N
XLogP5.55
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol with MolForge

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Related Compounds

methyl 6-(methylcarbamoyloxy)tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3-carboxylate
CID 21429224
(3-acetyloxy-2,4-dihydroxyphenyl) acetate
CID 23045362
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate
CID 91113485
[(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate
CID 146215650
[4-[(2S)-azetidin-2-yl]-2-hydroxyphenyl] acetate
CID 131531579
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406580
(2,3-dicyano-4-hydroxyphenyl) acetate
CID 69337049
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(3-hydroxy-2,3-dihydro-1H-inden-4-yl) acetate
CID 19864735
(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate
CID 87177872
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
[(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate
CID 97049996

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol?
The IUPAC name of (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol (CID 162192644) is (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol.
What is the SMILES notation for (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol?
The canonical SMILES for (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol is C.CC(=O)Oc1ccc(OC(C)=O)c2c1C1C=CC2C1.Oc1ccc(O)c2c1C1C=CC2C1.
What is the InChIKey of (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol?
The InChIKey is ZQNBWJCFWAFMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4.C11H10O2.CH4/c1-8(16)18-12-5-6-13(19-9(2)17)15-11-4-3-10(7-11)14(12)15;12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11;/h3-6,10-11H,7H2,1-2H3;1-4,6-7,12-13H,5H2;1H4.
What are the key properties of (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol?
(6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol has a molecular weight of 448.52 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate;methane;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-3,6-diol is sourced from PubChem (CID 162192644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).