4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

C22H34O5 — CID 70425223

IUPAC4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCOC12CCC(O)C(/C=C/C(O)C3CCCCC3)C1CC2=CCCC(=O)O
InChIInChI=1S/C22H34O5/c1-27-22-13-12-20(24)17(10-11-19(23)15-6-3-2-4-7-15)18(22)14-16(22)8-5-9-21(25)26/h8,10-11,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b11-10+,16-8?
InChIKeyDNPFDAPXDWCSKE-GGHDAFLPSA-N
MW378.51 g/mol
LogP3.45
Rot. Bonds7

About 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 70425223) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID70425223
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCOC12CCC(O)C(/C=C/C(O)C3CCCCC3)C1CC2=CCCC(=O)O
InChIInChI=1S/C22H34O5/c1-27-22-13-12-20(24)17(10-11-19(23)15-6-3-2-4-7-15)18(22)14-16(22)8-5-9-21(25)26/h8,10-11,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b11-10+,16-8?
InChIKeyDNPFDAPXDWCSKE-GGHDAFLPSA-N
XLogP3.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403555
(4Z)-4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403756
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929520
4-[2-[4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-ynyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 54542668
methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate
CID 70403877
(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 70426746
4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929553
(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 22837611
(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one
CID 57042761
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57065890
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929540
(4E)-4-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18642749

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 70425223) is 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is COC12CCC(O)C(/C=C/C(O)C3CCCCC3)C1CC2=CCCC(=O)O.
What is the InChIKey of 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is DNPFDAPXDWCSKE-GGHDAFLPSA-N. The full InChI is InChI=1S/C22H34O5/c1-27-22-13-12-20(24)17(10-11-19(23)15-6-3-2-4-7-15)18(22)14-16(22)8-5-9-21(25)26/h8,10-11,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b11-10+,16-8?.
What are the key properties of 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 70425223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).