(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid

C22H36O5 — CID 70636056

IUPAC(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid
SMILESCCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CC(C)CC(=O)O
InChIInChI=1S/C22H36O5/c1-4-5-8-12-22(3,27)13-11-18-17(19(23)15-20(18)24)10-7-6-9-16(2)14-21(25)26/h6-7,11,13,16-19,23,27H,4-5,8-10,12,14-15H2,1-3H3,(H,25,26)/b7-6-,13-11+/t16?,17-,18-,19+,22-/m1/s1
InChIKeySUIVXZJYFMDNRW-QAYWAIGBSA-N
MW380.53 g/mol
LogP3.89
Rot. Bonds12

About (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid (PubChem CID 70636056) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid
PubChem CID70636056
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid
SMILESCCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CC(C)CC(=O)O
InChIInChI=1S/C22H36O5/c1-4-5-8-12-22(3,27)13-11-18-17(19(23)15-20(18)24)10-7-6-9-16(2)14-21(25)26/h6-7,11,13,16-19,23,27H,4-5,8-10,12,14-15H2,1-3H3,(H,25,26)/b7-6-,13-11+/t16?,17-,18-,19+,22-/m1/s1
InChIKeySUIVXZJYFMDNRW-QAYWAIGBSA-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'}

Analyze (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid with MolForge

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Launch Full Analysis

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
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
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
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(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,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
(Z)-7-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 52921991

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid is CCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CC(C)CC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid?
The InChIKey is SUIVXZJYFMDNRW-QAYWAIGBSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-8-12-22(3,27)13-11-18-17(19(23)15-20(18)24)10-7-6-9-16(2)14-21(25)26/h6-7,11,13,16-19,23,27H,4-5,8-10,12,14-15H2,1-3H3,(H,25,26)/b7-6-,13-11+/t16?,17-,18-,19+,22-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-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,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid is sourced from PubChem (CID 70636056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).