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

C27H33ClO6 — CID 58108950

IUPAC[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
InChIInChI=1S/C27H33ClO6/c1-6-24-16(3)25(32-17(4)29)27(33-18(5)30)26(34-24)20-10-13-23(28)21(15-20)14-19-8-11-22(12-9-19)31-7-2/h8-13,15-16,24-27H,6-7,14H2,1-5H3/t16-,24-,25+,26+,27-/m1/s1
InChIKeyXOJWWSNMXJZKEF-ASNQCQPYSA-N
MW489.01 g/mol
LogP5.68
Rot. Bonds8

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

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 58108950) has the molecular formula C27H33ClO6 and a molecular weight of 489.01 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID58108950
Molecular FormulaC27H33ClO6
Molecular Weight489.01 g/mol
Exact Mass488.20
IUPAC Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
InChIInChI=1S/C27H33ClO6/c1-6-24-16(3)25(32-17(4)29)27(33-18(5)30)26(34-24)20-10-13-23(28)21(15-20)14-19-8-11-22(12-9-19)31-7-2/h8-13,15-16,24-27H,6-7,14H2,1-5H3/t16-,24-,25+,26+,27-/m1/s1
InChIKeyXOJWWSNMXJZKEF-ASNQCQPYSA-N
XLogP5.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.01
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58340775
[(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,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(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
[(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
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160920966
[(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,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (CID 58108950) is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is XOJWWSNMXJZKEF-ASNQCQPYSA-N. The full InChI is InChI=1S/C27H33ClO6/c1-6-24-16(3)25(32-17(4)29)27(33-18(5)30)26(34-24)20-10-13-23(28)21(15-20)14-19-8-11-22(12-9-19)31-7-2/h8-13,15-16,24-27H,6-7,14H2,1-5H3/t16-,24-,25+,26+,27-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 489.01 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 58108950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).