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

C25H27ClO9 — CID 146686588

IUPAC[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C25H27ClO9/c1-13(27)32-12-21-22(31)24(33-14(2)28)25(34-15(3)29)23(35-21)17-6-9-20(26)18(11-17)10-16-4-7-19(30)8-5-16/h4-9,11,21-25,30-31H,10,12H2,1-3H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyPSSFPQMJOJZVGN-VAFBSOEGSA-N
MW506.94 g/mol
LogP2.86
Rot. Bonds7

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

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 146686588) has the molecular formula C25H27ClO9 and a molecular weight of 506.94 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID146686588
Molecular FormulaC25H27ClO9
Molecular Weight506.94 g/mol
Exact Mass506.13
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C25H27ClO9/c1-13(27)32-12-21-22(31)24(33-14(2)28)25(34-15(3)29)23(35-21)17-6-9-20(26)18(11-17)10-16-4-7-19(30)8-5-16/h4-9,11,21-25,30-31H,10,12H2,1-3H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyPSSFPQMJOJZVGN-VAFBSOEGSA-N
XLogP2.86
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
[(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,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 118356848
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 155176645
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 71117136
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[1-(hydroxymethyl)cyclopropyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 71142732
[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58340775
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 86729316
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 89442828

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate (CID 146686588) is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is PSSFPQMJOJZVGN-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H27ClO9/c1-13(27)32-12-21-22(31)24(33-14(2)28)25(34-15(3)29)23(35-21)17-6-9-20(26)18(11-17)10-16-4-7-19(30)8-5-16/h4-9,11,21-25,30-31H,10,12H2,1-3H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 506.94 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 146686588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).