(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C25H29ClO5 — CID 126546570

IUPAC(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOC[C@@H]1C[C@H](O)C[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)O1
InChIInChI=1S/C25H29ClO5/c26-23-6-3-17(24-10-19(28)9-21(13-27)31-24)8-18(23)7-16-1-4-20(5-2-16)30-22-11-25(12-22)14-29-15-25/h1-6,8,19,21-22,24,27-28H,7,9-15H2/t19-,21-,24-/m0/s1
InChIKeyMADBGLBJOLHQAA-PTLVVNQVSA-N
MW444.96 g/mol
LogP4.06
Rot. Bonds6

About (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 126546570) has the molecular formula C25H29ClO5 and a molecular weight of 444.96 g/mol. Its IUPAC name is (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID126546570
Molecular FormulaC25H29ClO5
Molecular Weight444.96 g/mol
Exact Mass444.17
IUPAC Name(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOC[C@@H]1C[C@H](O)C[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)O1
InChIInChI=1S/C25H29ClO5/c26-23-6-3-17(24-10-19(28)9-21(13-27)31-24)8-18(23)7-16-1-4-20(5-2-16)30-22-11-25(12-22)14-29-15-25/h1-6,8,19,21-22,24,27-28H,7,9-15H2/t19-,21-,24-/m0/s1
InChIKeyMADBGLBJOLHQAA-PTLVVNQVSA-N
XLogP4.06
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol with MolForge

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Related Compounds

(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
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
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate
CID 77424211
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294
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
2-[4-chloro-3-[[4-(1-methoxybutan-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144764118

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (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) is (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is OC[C@@H]1C[C@H](O)C[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)O1.
What is the InChIKey of (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is MADBGLBJOLHQAA-PTLVVNQVSA-N. The full InChI is InChI=1S/C25H29ClO5/c26-23-6-3-17(24-10-19(28)9-21(13-27)31-24)8-18(23)7-16-1-4-20(5-2-16)30-22-11-25(12-22)14-29-15-25/h1-6,8,19,21-22,24,27-28H,7,9-15H2/t19-,21-,24-/m0/s1.
What are the key properties of (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 444.96 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 126546570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).