[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C24H29ClO4 — CID 90453457

IUPAC[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C(OC(C)=O)C(C)[C@@H]1C
InChIInChI=1S/C24H29ClO4/c1-5-22-14(2)15(3)23(28-16(4)26)24(29-22)18-8-11-21(25)19(13-18)12-17-6-9-20(27)10-7-17/h6-11,13-15,22-24,27H,5,12H2,1-4H3/t14-,15?,22+,23?,24-/m0/s1
InChIKeyYOIXOIWLLSKCHG-YCXJNXPBSA-N
MW416.95 g/mol
LogP5.69
Rot. Bonds5

About [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 90453457) has the molecular formula C24H29ClO4 and a molecular weight of 416.95 g/mol. Its IUPAC name is [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID90453457
Molecular FormulaC24H29ClO4
Molecular Weight416.95 g/mol
Exact Mass416.18
IUPAC Name[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C(OC(C)=O)C(C)[C@@H]1C
InChIInChI=1S/C24H29ClO4/c1-5-22-14(2)15(3)23(28-16(4)26)24(29-22)18-8-11-21(25)19(13-18)12-17-6-9-20(27)10-7-17/h6-11,13-15,22-24,27H,5,12H2,1-4H3/t14-,15?,22+,23?,24-/m0/s1
InChIKeyYOIXOIWLLSKCHG-YCXJNXPBSA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 90453457) is [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C(OC(C)=O)C(C)[C@@H]1C.
What is the InChIKey of [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is YOIXOIWLLSKCHG-YCXJNXPBSA-N. The full InChI is InChI=1S/C24H29ClO4/c1-5-22-14(2)15(3)23(28-16(4)26)24(29-22)18-8-11-21(25)19(13-18)12-17-6-9-20(27)10-7-17/h6-11,13-15,22-24,27H,5,12H2,1-4H3/t14-,15?,22+,23?,24-/m0/s1.
What are the key properties of [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 416.95 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 90453457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).