cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid

C22H34O5 — CID 70573692

IUPACcis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\C[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C22H34O5/c1-3-4-7-11-22(2,27)12-10-17-16(19(23)14-20(17)24)9-6-5-8-15-13-18(15)21(25)26/h5-6,10,12,15-19,23,27H,3-4,7-9,11,13-14H2,1-2H3,(H,25,26)/b6-5-,12-10+/t15-,16-,17-,18-,19+,22-/m1/s1
InChIKeyWHZNXKSHSBALJT-GCUVMTEGSA-N
MW378.51 g/mol
LogP3.50
Rot. Bonds11

About cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70573692) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid
PubChem CID70573692
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namecis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\C[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C22H34O5/c1-3-4-7-11-22(2,27)12-10-17-16(19(23)14-20(17)24)9-6-5-8-15-13-18(15)21(25)26/h5-6,10,12,15-19,23,27H,3-4,7-9,11,13-14H2,1-2H3,(H,25,26)/b6-5-,12-10+/t15-,16-,17-,18-,19+,22-/m1/s1
InChIKeyWHZNXKSHSBALJT-GCUVMTEGSA-N
XLogP3.50
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid
CID 70636056
ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate
CID 70634894
7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 56979465
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(Z)-7-[(1R,2R,3R,5R)-5-bromo-3-hydroxy-2-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70464779
(Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 95065785
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid (CID 70573692) is cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid is CCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\C[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is WHZNXKSHSBALJT-GCUVMTEGSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-4-7-11-22(2,27)12-10-17-16(19(23)14-20(17)24)9-6-5-8-15-13-18(15)21(25)26/h5-6,10,12,15-19,23,27H,3-4,7-9,11,13-14H2,1-2H3,(H,25,26)/b6-5-,12-10+/t15-,16-,17-,18-,19+,22-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 378.51 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70573692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).