(5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate

C20H24O5 — CID 54464546

IUPAC(5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOC12CC(C)(C)C(O1)C(OC(=O)C=Cc1ccc(O)cc1)C=C2C
InChIInChI=1S/C20H24O5/c1-13-11-16(18-19(2,3)12-20(13,23-4)25-18)24-17(22)10-7-14-5-8-15(21)9-6-14/h5-11,16,18,21H,12H2,1-4H3
InChIKeyXDXWESKRDNVGGK-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.43
Rot. Bonds4

About (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate

(5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 54464546) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID54464546
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOC12CC(C)(C)C(O1)C(OC(=O)C=Cc1ccc(O)cc1)C=C2C
InChIInChI=1S/C20H24O5/c1-13-11-16(18-19(2,3)12-20(13,23-4)25-18)24-17(22)10-7-14-5-8-15(21)9-6-14/h5-11,16,18,21H,12H2,1-4H3
InChIKeyXDXWESKRDNVGGK-UHFFFAOYSA-N
XLogP3.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162887028
(3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid
CID 71447328
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10040464
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680
methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162818517
[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 166440217
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(1R,2R,3S,4R,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-phenylprop-2-enoate
CID 162947905
methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 53245839
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate (CID 54464546) is (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate is COC12CC(C)(C)C(O1)C(OC(=O)C=Cc1ccc(O)cc1)C=C2C.
What is the InChIKey of (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is XDXWESKRDNVGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-13-11-16(18-19(2,3)12-20(13,23-4)25-18)24-17(22)10-7-14-5-8-15(21)9-6-14/h5-11,16,18,21H,12H2,1-4H3.
What are the key properties of (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
(5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl) 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 54464546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).