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

C22H34O4 — CID 67929520

IUPAC4-[(1S,2S,3S,6R)-2-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/C(O)CC3CCCC3)[C@@H]1CC2=CCCC(=O)O
InChIInChI=1S/C22H34O4/c1-22-12-11-20(24)18(10-9-17(23)13-15-5-2-3-6-15)19(22)14-16(22)7-4-8-21(25)26/h7,9-10,15,17-20,23-24H,2-6,8,11-14H2,1H3,(H,25,26)/b10-9+,16-7?/t17?,18-,19-,20-,22-/m0/s1
InChIKeyRNYKFCREMLXRFD-ZTLWWMNWSA-N
MW362.51 g/mol
LogP4.07
Rot. Bonds7

About 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

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 (PubChem CID 67929520) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1S,2S,3S,6R)-2-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID67929520
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-[(1S,2S,3S,6R)-2-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/C(O)CC3CCCC3)[C@@H]1CC2=CCCC(=O)O
InChIInChI=1S/C22H34O4/c1-22-12-11-20(24)18(10-9-17(23)13-15-5-2-3-6-15)19(22)14-16(22)7-4-8-21(25)26/h7,9-10,15,17-20,23-24H,2-6,8,11-14H2,1H3,(H,25,26)/b10-9+,16-7?/t17?,18-,19-,20-,22-/m0/s1
InChIKeyRNYKFCREMLXRFD-ZTLWWMNWSA-N
XLogP4.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642699
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
(1S,2R,3R,6S)-2-[(3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 57103776
(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 18642693
(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929666
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)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57201925
4-[(1R,2R,3R,6S)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57184590
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CC[C@H](O)[C@@H](/C=C/C(O)CC3CCCC3)[C@@H]1CC2=CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is RNYKFCREMLXRFD-ZTLWWMNWSA-N. The full InChI is InChI=1S/C22H34O4/c1-22-12-11-20(24)18(10-9-17(23)13-15-5-2-3-6-15)19(22)14-16(22)7-4-8-21(25)26/h7,9-10,15,17-20,23-24H,2-6,8,11-14H2,1H3,(H,25,26)/b10-9+,16-7?/t17?,18-,19-,20-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 362.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67929520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).