(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

C22H32O5 — CID 70403756

IUPAC(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
SMILESCO[C@]12CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@H]1C/C2=C/CCC(=O)O
InChIInChI=1S/C22H32O5/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/h8,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b16-8-/t17-,18-,19?,20-,22+/m1/s1
InChIKeyAPECSNODFMBZPZ-TUXDYATMSA-N
MW376.49 g/mol
LogP2.90
Rot. Bonds5

About (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

(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 (PubChem CID 70403756) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70403756
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(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
SMILESCO[C@]12CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@H]1C/C2=C/CCC(=O)O
InChIInChI=1S/C22H32O5/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/h8,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b16-8-/t17-,18-,19?,20-,22+/m1/s1
InChIKeyAPECSNODFMBZPZ-TUXDYATMSA-N
XLogP2.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.90
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 (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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-[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
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
4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
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-[(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-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-6-propan-2-yl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57042402
(4Z)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70356623
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604165

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]12CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@H]1C/C2=C/CCC(=O)O.
What is the InChIKey of (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?
The InChIKey is APECSNODFMBZPZ-TUXDYATMSA-N. The full InChI is InChI=1S/C22H32O5/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/h8,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b16-8-/t17-,18-,19?,20-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70403756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).