4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

C21H30O5 — CID 57065890

IUPAC4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CCC=C1C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@]12O
InChIInChI=1S/C21H30O5/c22-18(14-5-2-1-3-6-14)10-9-16-17-13-15(7-4-8-20(24)25)21(17,26)12-11-19(16)23/h7,14,16-19,22-23,26H,1-6,8,11-13H2,(H,24,25)/t16-,17-,18?,19-,21+/m1/s1
InChIKeyFKEHABFDRGMAHB-BZWIFKSASA-N
MW362.47 g/mol
LogP2.24
Rot. Bonds4

About 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 57065890) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID57065890
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CCC=C1C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@]12O
InChIInChI=1S/C21H30O5/c22-18(14-5-2-1-3-6-14)10-9-16-17-13-15(7-4-8-20(24)25)21(17,26)12-11-19(16)23/h7,14,16-19,22-23,26H,1-6,8,11-13H2,(H,24,25)/t16-,17-,18?,19-,21+/m1/s1
InChIKeyFKEHABFDRGMAHB-BZWIFKSASA-N
XLogP2.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.24
H-Bond Donors ≤ 54
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-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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Related Compounds

(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
(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
(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
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
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
(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
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
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-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 56606398
(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932778

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 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) is 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is O=C(O)CCC=C1C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@]12O.
What is the InChIKey of 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is FKEHABFDRGMAHB-BZWIFKSASA-N. The full InChI is InChI=1S/C21H30O5/c22-18(14-5-2-1-3-6-14)10-9-16-17-13-15(7-4-8-20(24)25)21(17,26)12-11-19(16)23/h7,14,16-19,22-23,26H,1-6,8,11-13H2,(H,24,25)/t16-,17-,18?,19-,21+/m1/s1.
What are the key properties of 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 57065890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).