(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

C22H34O5 — CID 88769144

IUPAC(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESC#CC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO)CCC
InChIInChI=1S/C22H34O5/c1-3-13-22(27,4-2)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h2,9,12,18-19,21,23,26-27H,3,5-8,10-11,13-16H2,1H3/t18-,19-,21-,22?/m1/s1
InChIKeyRCRQGEMYYGQMBX-IGVHTGPWSA-N
MW378.51 g/mol
LogP2.57
Rot. Bonds13

About (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 88769144) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
PubChem CID88769144
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESC#CC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO)CCC
InChIInChI=1S/C22H34O5/c1-3-13-22(27,4-2)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h2,9,12,18-19,21,23,26-27H,3,5-8,10-11,13-16H2,1H3/t18-,19-,21-,22?/m1/s1
InChIKeyRCRQGEMYYGQMBX-IGVHTGPWSA-N
XLogP2.57
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 54285019
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70576189
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 54154423
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (CID 88769144) is (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is C#CC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO)CCC.
What is the InChIKey of (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is RCRQGEMYYGQMBX-IGVHTGPWSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-13-22(27,4-2)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h2,9,12,18-19,21,23,26-27H,3,5-8,10-11,13-16H2,1H3/t18-,19-,21-,22?/m1/s1.
What are the key properties of (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 378.51 g/mol, XLogP of 2.57, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 88769144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).