(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid

C22H36O5 — CID 58351123

IUPAC(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C22H36O5/c1-4-5-8-11-16(23)14-15-18-17(20(26)22(2,3)21(18)27)12-9-6-7-10-13-19(24)25/h6,9,14-18,21,23,27H,4-5,7-8,10-13H2,1-3H3,(H,24,25)/b9-6-,15-14+/t16?,17-,18-,21+/m1/s1
InChIKeyHMHNXLVVOUOPHR-ZAKJSFNISA-N
MW380.53 g/mol
LogP3.89
Rot. Bonds12

About (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (PubChem CID 58351123) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
PubChem CID58351123
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C22H36O5/c1-4-5-8-11-16(23)14-15-18-17(20(26)22(2,3)21(18)27)12-9-6-7-10-13-19(24)25/h6,9,14-18,21,23,27H,4-5,7-8,10-13H2,1-3H3,(H,24,25)/b9-6-,15-14+/t16?,17-,18-,21+/m1/s1
InChIKeyHMHNXLVVOUOPHR-ZAKJSFNISA-N
XLogP3.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.89
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

methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 123795448
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 10066492
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 35021868
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 11959403
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (CID 58351123) is (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C(=O)C(C)(C)[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is HMHNXLVVOUOPHR-ZAKJSFNISA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-8-11-16(23)14-15-18-17(20(26)22(2,3)21(18)27)12-9-6-7-10-13-19(24)25/h6,9,14-18,21,23,27H,4-5,7-8,10-13H2,1-3H3,(H,24,25)/b9-6-,15-14+/t16?,17-,18-,21+/m1/s1.
What are the key properties of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 58351123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).