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

C22H36O6 — CID 10905349

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](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-XDCFTEKWSA-N
MW396.52 g/mol
LogP3.29
Rot. Bonds13

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

7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (PubChem CID 10905349) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
PubChem CID10905349
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](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-XDCFTEKWSA-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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Related Compounds

7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 156681966
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 35021492
7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 57309465
7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-methylidenecyclopentyl]hept-5-enoic acid
CID 54438538
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 6540472
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 134715739
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (CID 10905349) is 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The InChIKey is BWEWJWWBXZXMHO-XDCFTEKWSA-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,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-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,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 10905349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).