(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one

C20H32O5 — CID 70449116

IUPAC(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC#CCOCCO
InChIInChI=1S/C20H32O5/c1-3-4-10-20(2,24)11-7-9-17-16(18(22)15-19(17)23)8-5-6-13-25-14-12-21/h7,9,16-17,19,21,23-24H,3-4,8,10-15H2,1-2H3/b9-7+/t16-,17-,19-,20?/m1/s1
InChIKeyUZECWTJGRABCJK-FUIXYOSWSA-N
MW352.47 g/mol
LogP1.84
Rot. Bonds10

About (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one

(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one (PubChem CID 70449116) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
PubChem CID70449116
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC#CCOCCO
InChIInChI=1S/C20H32O5/c1-3-4-10-20(2,24)11-7-9-17-16(18(22)15-19(17)23)8-5-6-13-25-14-12-21/h7,9,16-17,19,21,23-24H,3-4,8,10-15H2,1-2H3/b9-7+/t16-,17-,19-,20?/m1/s1
InChIKeyUZECWTJGRABCJK-FUIXYOSWSA-N
XLogP1.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.84
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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Launch Full Analysis

Related Compounds

4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one
CID 57026780
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
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
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-[(Z)-4-(3-hydroxy-2-oxopropoxy)but-1-enyl]cyclopentan-1-one
CID 70470305
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one (CID 70449116) is (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one is CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC#CCOCCO.
What is the InChIKey of (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one?
The InChIKey is UZECWTJGRABCJK-FUIXYOSWSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-4-10-20(2,24)11-7-9-17-16(18(22)15-19(17)23)8-5-6-13-25-14-12-21/h7,9,16-17,19,21,23-24H,3-4,8,10-15H2,1-2H3/b9-7+/t16-,17-,19-,20?/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one has a molecular weight of 352.47 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 70449116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).