2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

C22H36O6 — CID 56995028

IUPAC2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC(C)OCC(C)(C)C(O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C22H36O6/c1-15(2)28-14-22(3,4)20(25)13-11-16-10-12-18(23)17(16)8-6-5-7-9-19(24)21(26)27/h5-6,11,13,15-17,19-20,24-25H,7-10,12,14H2,1-4H3,(H,26,27)/t16-,17-,19?,20?/m1/s1
InChIKeyXJFOYHRALCUEAU-NXMBOHNASA-N
MW396.52 g/mol
LogP3.12
Rot. Bonds12

About 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 56995028) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID56995028
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC(C)OCC(C)(C)C(O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C22H36O6/c1-15(2)28-14-22(3,4)20(25)13-11-16-10-12-18(23)17(16)8-6-5-7-9-19(24)21(26)27/h5-6,11,13,15-17,19-20,24-25H,7-10,12,14H2,1-4H3,(H,26,27)/t16-,17-,19?,20?/m1/s1
InChIKeyXJFOYHRALCUEAU-NXMBOHNASA-N
XLogP3.12
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54158140
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70559166
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 56995028) is 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is CC(C)OCC(C)(C)C(O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is XJFOYHRALCUEAU-NXMBOHNASA-N. The full InChI is InChI=1S/C22H36O6/c1-15(2)28-14-22(3,4)20(25)13-11-16-10-12-18(23)17(16)8-6-5-7-9-19(24)21(26)27/h5-6,11,13,15-17,19-20,24-25H,7-10,12,14H2,1-4H3,(H,26,27)/t16-,17-,19?,20?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 396.52 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 56995028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).