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

C21H32O5 — CID 70403555

IUPAC4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCO[C@@]12CC[C@H](O)[C@@H](/C=C/C(O)C3CCCC3)[C@@H]1CC2=CCCC(=O)O
InChIInChI=1S/C21H32O5/c1-26-21-12-11-19(23)16(9-10-18(22)14-5-2-3-6-14)17(21)13-15(21)7-4-8-20(24)25/h7,9-10,14,16-19,22-23H,2-6,8,11-13H2,1H3,(H,24,25)/b10-9+,15-7?/t16-,17-,18?,19-,21+/m0/s1
InChIKeyRKWKJPNDTUJEDY-XLDWWBJISA-N
MW364.48 g/mol
LogP3.06
Rot. Bonds7

About 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

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 (PubChem CID 70403555) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID70403555
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCO[C@@]12CC[C@H](O)[C@@H](/C=C/C(O)C3CCCC3)[C@@H]1CC2=CCCC(=O)O
InChIInChI=1S/C21H32O5/c1-26-21-12-11-19(23)16(9-10-18(22)14-5-2-3-6-14)17(21)13-15(21)7-4-8-20(24)25/h7,9-10,14,16-19,22-23H,2-6,8,11-13H2,1H3,(H,24,25)/b10-9+,15-7?/t16-,17-,18?,19-,21+/m0/s1
InChIKeyRKWKJPNDTUJEDY-XLDWWBJISA-N
XLogP3.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
(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
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
(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
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CC[C@H](O)[C@@H](/C=C/C(O)C3CCCC3)[C@@H]1CC2=CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is RKWKJPNDTUJEDY-XLDWWBJISA-N. The full InChI is InChI=1S/C21H32O5/c1-26-21-12-11-19(23)16(9-10-18(22)14-5-2-3-6-14)17(21)13-15(21)7-4-8-20(24)25/h7,9-10,14,16-19,22-23H,2-6,8,11-13H2,1H3,(H,24,25)/b10-9+,15-7?/t16-,17-,18?,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 364.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70403555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).