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

C26H33ClO4 — CID 58340789

IUPAC[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](C)[C@H]3OC(C)=O)ccc2Cl)cc1
InChIInChI=1S/C26H33ClO4/c1-6-24-16(3)17(4)25(30-18(5)28)26(31-24)20-10-13-23(27)21(15-20)14-19-8-11-22(12-9-19)29-7-2/h8-13,15-17,24-26H,6-7,14H2,1-5H3/t16-,17-,24+,25+,26-/m0/s1
InChIKeyCCBHPMYBNWIYPZ-COAQTKGJSA-N
MW445.00 g/mol
LogP6.38
Rot. Bonds7

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

[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 58340789) has the molecular formula C26H33ClO4 and a molecular weight of 445.00 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID58340789
Molecular FormulaC26H33ClO4
Molecular Weight445.00 g/mol
Exact Mass444.21
IUPAC Name[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](C)[C@H]3OC(C)=O)ccc2Cl)cc1
InChIInChI=1S/C26H33ClO4/c1-6-24-16(3)17(4)25(30-18(5)28)26(31-24)20-10-13-23(27)21(15-20)14-19-8-11-22(12-9-19)29-7-2/h8-13,15-17,24-26H,6-7,14H2,1-5H3/t16-,17-,24+,25+,26-/m0/s1
InChIKeyCCBHPMYBNWIYPZ-COAQTKGJSA-N
XLogP6.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58340775
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
[(4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 118356848
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate
CID 90868451
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148219
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148244
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane
CID 160813919
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 58340789) is [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](C)[C@H]3OC(C)=O)ccc2Cl)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is CCBHPMYBNWIYPZ-COAQTKGJSA-N. The full InChI is InChI=1S/C26H33ClO4/c1-6-24-16(3)17(4)25(30-18(5)28)26(31-24)20-10-13-23(27)21(15-20)14-19-8-11-22(12-9-19)29-7-2/h8-13,15-17,24-26H,6-7,14H2,1-5H3/t16-,17-,24+,25+,26-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 445.00 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 58340789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).