(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one

C22H36N4O3 — CID 90674643

IUPAC(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCc1nn[nH]n1
InChIInChI=1S/C22H36N4O3/c1-4-5-14-22(2,3)20(29)13-12-17-16(18(27)15-19(17)28)10-8-6-7-9-11-21-23-25-26-24-21/h6,8,12-13,16-17,19-20,28-29H,4-5,7,9-11,14-15H2,1-3H3,(H,23,24,25,26)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1
InChIKeyAQWFDQHSXJTQCL-WMBBNPMCSA-N
MW404.56 g/mol
LogP3.17
Rot. Bonds12

About (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one

(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one (PubChem CID 90674643) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one
PubChem CID90674643
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCc1nn[nH]n1
InChIInChI=1S/C22H36N4O3/c1-4-5-14-22(2,3)20(29)13-12-17-16(18(27)15-19(17)28)10-8-6-7-9-11-21-23-25-26-24-21/h6,8,12-13,16-17,19-20,28-29H,4-5,7,9-11,14-15H2,1-3H3,(H,23,24,25,26)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1
InChIKeyAQWFDQHSXJTQCL-WMBBNPMCSA-N
XLogP3.17
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one with MolForge

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
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
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-[2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 78074189
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)-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]-6-oxoheptanoic acid
CID 10905349
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54379295
[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
CID 70566790
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
(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 (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one (CID 90674643) is (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCc1nn[nH]n1.
What is the InChIKey of (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one?
The InChIKey is AQWFDQHSXJTQCL-WMBBNPMCSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-4-5-14-22(2,3)20(29)13-12-17-16(18(27)15-19(17)28)10-8-6-7-9-11-21-23-25-26-24-21/h6,8,12-13,16-17,19-20,28-29H,4-5,7,9-11,14-15H2,1-3H3,(H,23,24,25,26)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one has a molecular weight of 404.56 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 90674643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).