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

C23H32O5 — CID 54542668

IUPAC4-[2-[4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-ynyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCOC12CCC(O)C(C#CC(O)CC3C4CCCC43)C1CC2=CCCC(=O)O
InChIInChI=1S/C23H32O5/c1-28-23-11-10-21(25)18(20(23)12-14(23)4-2-7-22(26)27)9-8-15(24)13-19-16-5-3-6-17(16)19/h4,15-21,24-25H,2-3,5-7,10-13H2,1H3,(H,26,27)
InChIKeyZEINAUYEOFXOPS-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.75
Rot. Bonds6

About 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

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 (PubChem CID 54542668) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-[4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-ynyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID54542668
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name4-[2-[4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-ynyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCOC12CCC(O)C(C#CC(O)CC3C4CCCC43)C1CC2=CCCC(=O)O
InChIInChI=1S/C23H32O5/c1-28-23-11-10-21(25)18(20(23)12-14(23)4-2-7-22(26)27)9-8-15(24)13-19-16-5-3-6-17(16)19/h4,15-21,24-25H,2-3,5-7,10-13H2,1H3,(H,26,27)
InChIKeyZEINAUYEOFXOPS-UHFFFAOYSA-N
XLogP2.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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
4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
(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
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
(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
4-[(1R,2S,3R,6R)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57110430
5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57230507
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-oxoprop-1-ynyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57049801
4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid
CID 54256444
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC12CCC(O)C(C#CC(O)CC3C4CCCC43)C1CC2=CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is ZEINAUYEOFXOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-28-23-11-10-21(25)18(20(23)12-14(23)4-2-7-22(26)27)9-8-15(24)13-19-16-5-3-6-17(16)19/h4,15-21,24-25H,2-3,5-7,10-13H2,1H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 388.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54542668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).