(E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

C28H42O7 — CID 143268403

IUPAC(E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCC(C)=CCC1OC1(C)C1CCCCC12CO2.CO.Cc1cc(/C=C/C(=O)O)ccc1OCCO
InChIInChI=1S/C15H24O2.C12H14O4.CH4O/c1-11(2)7-8-13-14(3,17-13)12-6-4-5-9-15(12)10-16-15;1-9-8-10(3-5-12(14)15)2-4-11(9)16-7-6-13;1-2/h7,12-13H,4-6,8-10H2,1-3H3;2-5,8,13H,6-7H2,1H3,(H,14,15);2H,1H3/b;5-3+;
InChIKeyNJQJFURYCLEUSS-PTDWBMLLSA-N
MW490.64 g/mol
LogP4.53
Rot. Bonds8

About (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

(E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 143268403) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID143268403
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name(E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCC(C)=CCC1OC1(C)C1CCCCC12CO2.CO.Cc1cc(/C=C/C(=O)O)ccc1OCCO
InChIInChI=1S/C15H24O2.C12H14O4.CH4O/c1-11(2)7-8-13-14(3,17-13)12-6-4-5-9-15(12)10-16-15;1-9-8-10(3-5-12(14)15)2-4-11(9)16-7-6-13;1-2/h7,12-13H,4-6,8-10H2,1-3H3;2-5,8,13H,6-7H2,1H3,(H,14,15);2H,1H3/b;5-3+;
InChIKeyNJQJFURYCLEUSS-PTDWBMLLSA-N
XLogP4.53
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]prop-2-enoate
CID 59226892
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate
CID 11584600
[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 88874464
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 91190230
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[4-(hydroxymethyl)phenoxy]-3-methoxyphenyl]prop-2-enoate
CID 90746346
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 123794685
(2E,4E,6E,8E)-10-[[(3R,4R,5R,6S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 98126253
[(3R,5S,6R)-5-methoxy-4-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(methoxymethyl)phenoxy]phenyl]prop-2-enoate
CID 126539416
[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
CID 88871177
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(hydroxymethyl)phenoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 59226888
(2Z)-2-[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetic acid
CID 88930947
(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 138719822

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The IUPAC name of (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 143268403) is (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The canonical SMILES for (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is CC(C)=CCC1OC1(C)C1CCCCC12CO2.CO.Cc1cc(/C=C/C(=O)O)ccc1OCCO.
What is the InChIKey of (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is NJQJFURYCLEUSS-PTDWBMLLSA-N. The full InChI is InChI=1S/C15H24O2.C12H14O4.CH4O/c1-11(2)7-8-13-14(3,17-13)12-6-4-5-9-15(12)10-16-15;1-9-8-10(3-5-12(14)15)2-4-11(9)16-7-6-13;1-2/h7,12-13H,4-6,8-10H2,1-3H3;2-5,8,13H,6-7H2,1H3,(H,14,15);2H,1H3/b;5-3+;.
What are the key properties of (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
(E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 490.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 143268403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).