(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium

C26H32ClO3Y- — CID 58378647

IUPAC(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium
SMILES[CH2-]CC/C=C\C[C@@H]1[C@@H](COc2cccc(C(O)Cc3ccccc3)c2)[C@H](O)C[C@H]1Cl.[Y]
InChIInChI=1S/C26H32ClO3.Y/c1-2-3-4-8-14-22-23(26(29)17-24(22)27)18-30-21-13-9-12-20(16-21)25(28)15-19-10-6-5-7-11-19;/h4-13,16,22-26,28-29H,1-3,14-15,17-18H2;/q-1;/b8-4-;/t22-,23-,24-,25?,26-;/m1./s1
InChIKeyITFWZKKYDCUMIZ-PHOJHGSCSA-N
MW516.90 g/mol
LogP5.50
Rot. Bonds10

About (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium

(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium (PubChem CID 58378647) has the molecular formula C26H32ClO3Y- and a molecular weight of 516.90 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium
PubChem CID58378647
Molecular FormulaC26H32ClO3Y-
Molecular Weight516.90 g/mol
Exact Mass516.11
IUPAC Name(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium
SMILES[CH2-]CC/C=C\C[C@@H]1[C@@H](COc2cccc(C(O)Cc3ccccc3)c2)[C@H](O)C[C@H]1Cl.[Y]
InChIInChI=1S/C26H32ClO3.Y/c1-2-3-4-8-14-22-23(26(29)17-24(22)27)18-30-21-13-9-12-20(16-21)25(28)15-19-10-6-5-7-11-19;/h4-13,16,22-26,28-29H,1-3,14-15,17-18H2;/q-1;/b8-4-;/t22-,23-,24-,25?,26-;/m1./s1
InChIKeyITFWZKKYDCUMIZ-PHOJHGSCSA-N
XLogP5.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium with MolForge

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Related Compounds

(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[4-(1-hydroxyethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium
CID 58378700
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 24996124
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-hydroxyphenoxy)methyl]cyclopentyl]hept-5-enoic acid
CID 24983623
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527965
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67529087
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[2-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527448
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379
(Z)-10-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]-1-hydroxydec-8-en-4-one
CID 89272224

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium?
The IUPAC name of (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium (CID 58378647) is (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium.
What is the SMILES notation for (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium?
The canonical SMILES for (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium is [CH2-]CC/C=C\C[C@@H]1[C@@H](COc2cccc(C(O)Cc3ccccc3)c2)[C@H](O)C[C@H]1Cl.[Y].
What is the InChIKey of (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium?
The InChIKey is ITFWZKKYDCUMIZ-PHOJHGSCSA-N. The full InChI is InChI=1S/C26H32ClO3.Y/c1-2-3-4-8-14-22-23(26(29)17-24(22)27)18-30-21-13-9-12-20(16-21)25(28)15-19-10-6-5-7-11-19;/h4-13,16,22-26,28-29H,1-3,14-15,17-18H2;/q-1;/b8-4-;/t22-,23-,24-,25?,26-;/m1./s1.
What are the key properties of (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium?
(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium has a molecular weight of 516.90 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium is sourced from PubChem (CID 58378647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).