[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate

C25H31ClO9 — CID 68986421

IUPAC[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
SMILESCCOc1ccc(Cc2c(Cl)cc(COC(C)=O)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H31ClO9/c1-4-32-17-7-5-15(6-8-17)9-18-19(26)10-16(12-33-14(3)28)11-20(18)34-25-23(31)21(29)22(30)24(35-25)13(2)27/h5-8,10-11,13,21-25,27,29-31H,4,9,12H2,1-3H3/t13-,21+,22+,23-,24-,25-/m1/s1
InChIKeyHGTPXMGERQPONG-JPVDBADHSA-N
MW510.97 g/mol
LogP1.96
Rot. Bonds9

About [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate

[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate (PubChem CID 68986421) has the molecular formula C25H31ClO9 and a molecular weight of 510.97 g/mol. Its IUPAC name is [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate.

Molecular Properties

Compound Name[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
PubChem CID68986421
Molecular FormulaC25H31ClO9
Molecular Weight510.97 g/mol
Exact Mass510.17
IUPAC Name[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
SMILESCCOc1ccc(Cc2c(Cl)cc(COC(C)=O)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H31ClO9/c1-4-32-17-7-5-15(6-8-17)9-18-19(26)10-16(12-33-14(3)28)11-20(18)34-25-23(31)21(29)22(30)24(35-25)13(2)27/h5-8,10-11,13,21-25,27,29-31H,4,9,12H2,1-3H3/t13-,21+,22+,23-,24-,25-/m1/s1
InChIKeyHGTPXMGERQPONG-JPVDBADHSA-N
XLogP1.96
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
The IUPAC name of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate (CID 68986421) is [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate.
What is the SMILES notation for [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
The canonical SMILES for [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate is CCOc1ccc(Cc2c(Cl)cc(COC(C)=O)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
The InChIKey is HGTPXMGERQPONG-JPVDBADHSA-N. The full InChI is InChI=1S/C25H31ClO9/c1-4-32-17-7-5-15(6-8-17)9-18-19(26)10-16(12-33-14(3)28)11-20(18)34-25-23(31)21(29)22(30)24(35-25)13(2)27/h5-8,10-11,13,21-25,27,29-31H,4,9,12H2,1-3H3/t13-,21+,22+,23-,24-,25-/m1/s1.
What are the key properties of [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate?
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate has a molecular weight of 510.97 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate is sourced from PubChem (CID 68986421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).