(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol

C23H26O6 — CID 71057560

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc2c(c1)C=C(Cc1ccc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)C2
InChIInChI=1S/C23H26O6/c1-12-2-4-15-8-14(9-16(15)6-12)7-13-3-5-18(25)17(10-13)23-22(28)21(27)20(26)19(11-24)29-23/h2-6,9-10,19-28H,7-8,11H2,1H3/t19-,20-,21+,22-,23?/m1/s1
InChIKeyAKGIBNSTEXJNGC-HZQGQDIUSA-N
MW398.46 g/mol
LogP1.40
Rot. Bonds4

About (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 71057560) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID71057560
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc2c(c1)C=C(Cc1ccc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)C2
InChIInChI=1S/C23H26O6/c1-12-2-4-15-8-14(9-16(15)6-12)7-13-3-5-18(25)17(10-13)23-22(28)21(27)20(26)19(11-24)29-23/h2-6,9-10,19-28H,7-8,11H2,1H3/t19-,20-,21+,22-,23?/m1/s1
InChIKeyAKGIBNSTEXJNGC-HZQGQDIUSA-N
XLogP1.40
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843593
calcium;bis((2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);bis(4-(azulen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate)
CID 172726105
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170378887
(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057666
(2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethane;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 160697874
(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175444533
7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide
CID 118710061
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498644
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol
CID 136721055
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 71057560) is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol is Cc1ccc2c(c1)C=C(Cc1ccc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)C2.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is AKGIBNSTEXJNGC-HZQGQDIUSA-N. The full InChI is InChI=1S/C23H26O6/c1-12-2-4-15-8-14(9-16(15)6-12)7-13-3-5-18(25)17(10-13)23-22(28)21(27)20(26)19(11-24)29-23/h2-6,9-10,19-28H,7-8,11H2,1H3/t19-,20-,21+,22-,23?/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 398.46 g/mol, XLogP of 1.40, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 71057560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).