[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

C28H33ClO6 — CID 131968332

IUPAC[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2ccc(Cl)c(Cc3ccc(CCC4COC4)cc3)c2)O1
InChIInChI=1S/C28H33ClO6/c1-18(30)33-17-26-13-25(34-19(2)31)14-28(35-26)23-9-10-27(29)24(12-23)11-21-6-3-20(4-7-21)5-8-22-15-32-16-22/h3-4,6-7,9-10,12,22,25-26,28H,5,8,11,13-17H2,1-2H3/t25-,26-,28+/m0/s1
InChIKeyOTFOJFBAPNADIF-UNCTUWKVSA-N
MW501.02 g/mol
LogP5.22
Rot. Bonds9

About [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 131968332) has the molecular formula C28H33ClO6 and a molecular weight of 501.02 g/mol. Its IUPAC name is [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID131968332
Molecular FormulaC28H33ClO6
Molecular Weight501.02 g/mol
Exact Mass500.20
IUPAC Name[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2ccc(Cl)c(Cc3ccc(CCC4COC4)cc3)c2)O1
InChIInChI=1S/C28H33ClO6/c1-18(30)33-17-26-13-25(34-19(2)31)14-28(35-26)23-9-10-27(29)24(12-23)11-21-6-3-20(4-7-21)5-8-22-15-32-16-22/h3-4,6-7,9-10,12,22,25-26,28H,5,8,11,13-17H2,1-2H3/t25-,26-,28+/m0/s1
InChIKeyOTFOJFBAPNADIF-UNCTUWKVSA-N
XLogP5.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
CID 143419842
[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143646952
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
CID 143739289
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143667274
acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 143574234
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739302
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739469
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetylphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 59557758
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 143739286
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 131968332) is [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2ccc(Cl)c(Cc3ccc(CCC4COC4)cc3)c2)O1.
What is the InChIKey of [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is OTFOJFBAPNADIF-UNCTUWKVSA-N. The full InChI is InChI=1S/C28H33ClO6/c1-18(30)33-17-26-13-25(34-19(2)31)14-28(35-26)23-9-10-27(29)24(12-23)11-21-6-3-20(4-7-21)5-8-22-15-32-16-22/h3-4,6-7,9-10,12,22,25-26,28H,5,8,11,13-17H2,1-2H3/t25-,26-,28+/m0/s1.
What are the key properties of [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?
[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 501.02 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 131968332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).