(2R,3S,4S,5R,6S)-2-methyl-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

C25H30O12 — CID 133082019

IUPAC(2R,3S,4S,5R,6S)-2-methyl-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
SMILESC[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)C=COC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O12/c1-10-16(27)18(29)20(31)24(34-10)37-23-12-5-3-2-4-11(12)22(13-6-7-33-9-14(13)23)36-25-21(32)19(30)17(28)15(8-26)35-25/h2-7,10,15-21,24-32H,8-9H2,1H3/t10-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1
InChIKeyJRJWTHQYOKFMNP-BSKDJEKXSA-N
MW522.50 g/mol
LogP-1.27
Rot. Bonds5

About (2R,3S,4S,5R,6S)-2-methyl-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-methyl-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 133082019) has the molecular formula C25H30O12 and a molecular weight of 522.50 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-methyl-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-methyl-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 CID133082019
Molecular FormulaC25H30O12
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Name(2R,3S,4S,5R,6S)-2-methyl-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
SMILESC[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)C=COC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O12/c1-10-16(27)18(29)20(31)24(34-10)37-23-12-5-3-2-4-11(12)22(13-6-7-33-9-14(13)23)36-25-21(32)19(30)17(28)15(8-26)35-25/h2-7,10,15-21,24-32H,8-9H2,1H3/t10-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1
InChIKeyJRJWTHQYOKFMNP-BSKDJEKXSA-N
XLogP-1.27
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4S,5R,6S)-2-methyl-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-methyl-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-methyl-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 133082019) is (2R,3S,4S,5R,6S)-2-methyl-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-methyl-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-methyl-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 C[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)C=COC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-methyl-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 JRJWTHQYOKFMNP-BSKDJEKXSA-N. The full InChI is InChI=1S/C25H30O12/c1-10-16(27)18(29)20(31)24(34-10)37-23-12-5-3-2-4-11(12)22(13-6-7-33-9-14(13)23)36-25-21(32)19(30)17(28)15(8-26)35-25/h2-7,10,15-21,24-32H,8-9H2,1H3/t10-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-methyl-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-methyl-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 522.50 g/mol, XLogP of -1.27, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-methyl-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 133082019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).