(2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C26H29ClO4 — CID 143726272

IUPAC(2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1C[C@H](O)C[C@H](c2ccc(Cl)c(Cc3ccc(C#CC4(O)CCCC4)cc3)c2)O1
InChIInChI=1S/C26H29ClO4/c27-24-8-7-20(25-16-22(29)15-23(17-28)31-25)14-21(24)13-19-5-3-18(4-6-19)9-12-26(30)10-1-2-11-26/h3-8,14,22-23,25,28-30H,1-2,10-11,13,15-17H2/t22-,23?,25+/m0/s1
InChIKeyRJKFLUAUMYJSRT-OPEVTLNRSA-N
MW440.97 g/mol
LogP4.16
Rot. Bonds4

About (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

(2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143726272) has the molecular formula C26H29ClO4 and a molecular weight of 440.97 g/mol. Its IUPAC name is (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143726272
Molecular FormulaC26H29ClO4
Molecular Weight440.97 g/mol
Exact Mass440.18
IUPAC Name(2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1C[C@H](O)C[C@H](c2ccc(Cl)c(Cc3ccc(C#CC4(O)CCCC4)cc3)c2)O1
InChIInChI=1S/C26H29ClO4/c27-24-8-7-20(25-16-22(29)15-23(17-28)31-25)14-21(24)13-19-5-3-18(4-6-19)9-12-26(30)10-1-2-11-26/h3-8,14,22-23,25,28-30H,1-2,10-11,13,15-17H2/t22-,23?,25+/m0/s1
InChIKeyRJKFLUAUMYJSRT-OPEVTLNRSA-N
XLogP4.16
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726294
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143726260
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126546570
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726162

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 143726272) is (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is OCC1C[C@H](O)C[C@H](c2ccc(Cl)c(Cc3ccc(C#CC4(O)CCCC4)cc3)c2)O1.
What is the InChIKey of (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is RJKFLUAUMYJSRT-OPEVTLNRSA-N. The full InChI is InChI=1S/C26H29ClO4/c27-24-8-7-20(25-16-22(29)15-23(17-28)31-25)14-21(24)13-19-5-3-18(4-6-19)9-12-26(30)10-1-2-11-26/h3-8,14,22-23,25,28-30H,1-2,10-11,13,15-17H2/t22-,23?,25+/m0/s1.
What are the key properties of (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
(2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 440.97 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[4-chloro-3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143726272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).