(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one

C23H28O8 — CID 145042131

IUPAC(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(=O)[C@H](O)C3O)c(OC)cc2OC)cc1
InChIInChI=1S/C23H28O8/c1-4-30-15-7-5-13(6-8-15)9-14-10-16(18(29-3)11-17(14)28-2)23-22(27)21(26)20(25)19(12-24)31-23/h5-8,10-11,19,21-24,26-27H,4,9,12H2,1-3H3/t19-,21+,22?,23+/m1/s1
InChIKeyDHQXGODYJNVSAK-IUHBEHMSSA-N
MW432.47 g/mol
LogP1.42
Rot. Bonds8

About (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one

(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 145042131) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID145042131
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(=O)[C@H](O)C3O)c(OC)cc2OC)cc1
InChIInChI=1S/C23H28O8/c1-4-30-15-7-5-13(6-8-15)9-14-10-16(18(29-3)11-17(14)28-2)23-22(27)21(26)20(25)19(12-24)31-23/h5-8,10-11,19,21-24,26-27H,4,9,12H2,1-3H3/t19-,21+,22?,23+/m1/s1
InChIKeyDHQXGODYJNVSAK-IUHBEHMSSA-N
XLogP1.42
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 118974025
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
CID 162575280
6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042151
(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
CID 118973741
(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
CID 145042029
(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
CID 145042152
(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 146249892
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110650

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one (CID 145042131) is (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(=O)[C@H](O)C3O)c(OC)cc2OC)cc1.
What is the InChIKey of (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is DHQXGODYJNVSAK-IUHBEHMSSA-N. The full InChI is InChI=1S/C23H28O8/c1-4-30-15-7-5-13(6-8-15)9-14-10-16(18(29-3)11-17(14)28-2)23-22(27)21(26)20(25)19(12-24)31-23/h5-8,10-11,19,21-24,26-27H,4,9,12H2,1-3H3/t19-,21+,22?,23+/m1/s1.
What are the key properties of (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one?
(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one has a molecular weight of 432.47 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 145042131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).