(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate

C20H28O4 — CID 85224353

IUPAC(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(C)(C)C2C(O)CC(C)C23C=CC(=O)C13C
InChIInChI=1S/C20H28O4/c1-7-11(2)16(23)24-17-18(4,5)15-13(21)10-12(3)20(15)9-8-14(22)19(17,20)6/h7-9,12-13,15,17,21H,10H2,1-6H3
InChIKeyGGMZSZPEXMFREO-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.05
Rot. Bonds2

About (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate

(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate (PubChem CID 85224353) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate
PubChem CID85224353
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(C)(C)C2C(O)CC(C)C23C=CC(=O)C13C
InChIInChI=1S/C20H28O4/c1-7-11(2)16(23)24-17-18(4,5)15-13(21)10-12(3)20(15)9-8-14(22)19(17,20)6/h7-9,12-13,15,17,21H,10H2,1-6H3
InChIKeyGGMZSZPEXMFREO-UHFFFAOYSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 163103485
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
[(2R,3S,4S,5S)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 101006267
[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
CID 163057618
(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate
CID 156602849
[(4S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 162820138
[(1R,2R,3S,4S,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 163052132
[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
CID 162873279
[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894
[(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
CID 163026177
[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate?
The IUPAC name of (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate (CID 85224353) is (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate.
What is the SMILES notation for (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate?
The canonical SMILES for (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(C)(C)C2C(O)CC(C)C23C=CC(=O)C13C.
What is the InChIKey of (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate?
The InChIKey is GGMZSZPEXMFREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-11(2)16(23)24-17-18(4,5)15-13(21)10-12(3)20(15)9-8-14(22)19(17,20)6/h7-9,12-13,15,17,21H,10H2,1-6H3.
What are the key properties of (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate?
(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate is sourced from PubChem (CID 85224353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).