(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C20H34O5 — CID 70967806

IUPAC(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(O)O
InChIInChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19-21,23-25H,2-3,5-6,8-11,14H2,1H3/b7-4+,13-12+/t15?,16-,17-,19-/m1/s1
InChIKeyICPNZPTYSGEJHG-WIFCHYQQSA-N
MW354.49 g/mol
LogP2.48
Rot. Bonds12

About (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one

(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 70967806) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID70967806
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(O)O
InChIInChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19-21,23-25H,2-3,5-6,8-11,14H2,1H3/b7-4+,13-12+/t15?,16-,17-,19-/m1/s1
InChIKeyICPNZPTYSGEJHG-WIFCHYQQSA-N
XLogP2.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
[(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
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 5283119

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 70967806) is (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCCC(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(O)O.
What is the InChIKey of (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is ICPNZPTYSGEJHG-WIFCHYQQSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19-21,23-25H,2-3,5-6,8-11,14H2,1H3/b7-4+,13-12+/t15?,16-,17-,19-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 354.49 g/mol, XLogP of 2.48, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 70967806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).