7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid

C22H36O6 — CID 156681966

IUPAC7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
InChIInChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18?,20?/m1/s1
InChIKeyBWEWJWWBXZXMHO-PKNOHBFYSA-N
MW396.52 g/mol
LogP3.29
Rot. Bonds13

About 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (PubChem CID 156681966) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
PubChem CID156681966
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
InChIInChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18?,20?/m1/s1
InChIKeyBWEWJWWBXZXMHO-PKNOHBFYSA-N
XLogP3.29
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (CID 156681966) is 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is CCCCC(C)(C)C(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The InChIKey is BWEWJWWBXZXMHO-PKNOHBFYSA-N. The full InChI is InChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18?,20?/m1/s1.
What are the key properties of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid has a molecular weight of 396.52 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 156681966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).