7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one

C20H34O5 — CID 70157531

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one
SMILESCCCCCC(O)C=C[C@@H]1[C@@H](CC=CCCC(=O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H34O5/c1-2-3-5-8-15(22)11-12-18-17(19(24)13-20(18)25)10-7-4-6-9-16(23)14-21/h4,7,11-12,15,17-22,24-25H,2-3,5-6,8-10,13-14H2,1H3/t15?,17-,18-,19+,20-/m1/s1
InChIKeyVKKFNSLGSWJRCG-SJVMZCAKSA-N
MW354.49 g/mol
LogP2.13
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one (PubChem CID 70157531) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one
PubChem CID70157531
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one
SMILESCCCCCC(O)C=C[C@@H]1[C@@H](CC=CCCC(=O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H34O5/c1-2-3-5-8-15(22)11-12-18-17(19(24)13-20(18)25)10-7-4-6-9-16(23)14-21/h4,7,11-12,15,17-22,24-25H,2-3,5-6,8-10,13-14H2,1H3/t15?,17-,18-,19+,20-/m1/s1
InChIKeyVKKFNSLGSWJRCG-SJVMZCAKSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 54
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,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one (CID 70157531) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one is CCCCCC(O)C=C[C@@H]1[C@@H](CC=CCCC(=O)CO)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one?
The InChIKey is VKKFNSLGSWJRCG-SJVMZCAKSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-5-8-15(22)11-12-18-17(19(24)13-20(18)25)10-7-4-6-9-16(23)14-21/h4,7,11-12,15,17-22,24-25H,2-3,5-6,8-10,13-14H2,1H3/t15?,17-,18-,19+,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one has a molecular weight of 354.49 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one is sourced from PubChem (CID 70157531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).