[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone

C25H30O13 — CID 71473138

IUPAC[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](Oc3cc(O)cc(O)c3C(=O)c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H30O13/c1-9-17(29)19(31)21(33)25(35-9)38-23-10(2)36-24(22(34)20(23)32)37-15-8-13(27)7-14(28)16(15)18(30)11-3-5-12(26)6-4-11/h3-10,17,19-29,31-34H,1-2H3/t9-,10-,17-,19+,20-,21+,22+,23-,24-,25-/m0/s1
InChIKeyQVIAJKDKHIUWKA-CPLUVOGOSA-N
MW538.50 g/mol
LogP-0.91
Rot. Bonds6

About [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone

[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone (PubChem CID 71473138) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone
PubChem CID71473138
Molecular FormulaC25H30O13
Molecular Weight538.50 g/mol
Exact Mass538.17
IUPAC Name[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](Oc3cc(O)cc(O)c3C(=O)c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H30O13/c1-9-17(29)19(31)21(33)25(35-9)38-23-10(2)36-24(22(34)20(23)32)37-15-8-13(27)7-14(28)16(15)18(30)11-3-5-12(26)6-4-11/h3-10,17,19-29,31-34H,1-2H3/t9-,10-,17-,19+,20-,21+,22+,23-,24-,25-/m0/s1
InChIKeyQVIAJKDKHIUWKA-CPLUVOGOSA-N
XLogP-0.91
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 5-0.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone with MolForge

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Related Compounds

[2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 42636397
[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 101458723
1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74819242
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate
CID 163078057
(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162901945
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
(E)-3-(3,5-dihydroxy-2-methylphenoxy)-3-(4-hydroxyphenyl)-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyprop-2-enal
CID 155073683
(2R,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163040774

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone (CID 71473138) is [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](Oc3cc(O)cc(O)c3C(=O)c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone?
The InChIKey is QVIAJKDKHIUWKA-CPLUVOGOSA-N. The full InChI is InChI=1S/C25H30O13/c1-9-17(29)19(31)21(33)25(35-9)38-23-10(2)36-24(22(34)20(23)32)37-15-8-13(27)7-14(28)16(15)18(30)11-3-5-12(26)6-4-11/h3-10,17,19-29,31-34H,1-2H3/t9-,10-,17-,19+,20-,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone?
[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone has a molecular weight of 538.50 g/mol, XLogP of -0.91, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 71473138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).