(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H32O6 — CID 71110790

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H32O6/c1-3-33-22-11-9-18(10-12-22)13-20-14-21(15-23(17(20)2)19-7-5-4-6-8-19)28-27(32)26(31)25(30)24(16-29)34-28/h4-12,14-15,24-32H,3,13,16H2,1-2H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyBSCSTQGEEMCBHF-DFLSAPQXSA-N
MW464.56 g/mol
LogP3.17
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110790) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110790
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H32O6/c1-3-33-22-11-9-18(10-12-22)13-20-14-21(15-23(17(20)2)19-7-5-4-6-8-19)28-27(32)26(31)25(30)24(16-29)34-28/h4-12,14-15,24-32H,3,13,16H2,1-2H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyBSCSTQGEEMCBHF-DFLSAPQXSA-N
XLogP3.17
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110790) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3)c2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BSCSTQGEEMCBHF-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H32O6/c1-3-33-22-11-9-18(10-12-22)13-20-14-21(15-23(17(20)2)19-7-5-4-6-8-19)28-27(32)26(31)25(30)24(16-29)34-28/h4-12,14-15,24-32H,3,13,16H2,1-2H3/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 464.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).