(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol

C25H30O13 — CID 11983912

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)COC=C3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O13/c26-7-14-16(28)18(30)20(32)24(35-14)37-22-10-3-1-2-4-11(10)23(13-9-34-6-5-12(13)22)38-25-21(33)19(31)17(29)15(8-27)36-25/h1-6,14-21,24-33H,7-9H2/t14-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1
InChIKeyLVVUFSDTCFVREO-ZZKLBATRSA-N
MW538.50 g/mol
LogP-2.30
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol (PubChem CID 11983912) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol
PubChem CID11983912
Molecular FormulaC25H30O13
Molecular Weight538.50 g/mol
Exact Mass538.17
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)COC=C3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O13/c26-7-14-16(28)18(30)20(32)24(35-14)37-22-10-3-1-2-4-11(10)23(13-9-34-6-5-12(13)22)38-25-21(33)19(31)17(29)15(8-27)36-25/h1-6,14-21,24-33H,7-9H2/t14-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1
InChIKeyLVVUFSDTCFVREO-ZZKLBATRSA-N
XLogP-2.30
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 5-2.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol (CID 11983912) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)COC=C3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol?
The InChIKey is LVVUFSDTCFVREO-ZZKLBATRSA-N. The full InChI is InChI=1S/C25H30O13/c26-7-14-16(28)18(30)20(32)24(35-14)37-22-10-3-1-2-4-11(10)23(13-9-34-6-5-12(13)22)38-25-21(33)19(31)17(29)15(8-27)36-25/h1-6,14-21,24-33H,7-9H2/t14-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol has a molecular weight of 538.50 g/mol, XLogP of -2.30, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-10-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11983912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).