(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H26O8 — CID 134723840

IUPAC(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)CCc2c(O[C@@H]3O[C@@H](CO)C(O)[C@@H](O)[C@@H]3O)c(O)c3ccccc3c2O1
InChIInChI=1S/C21H26O8/c1-21(2)8-7-12-18(29-21)11-6-4-3-5-10(11)14(23)19(12)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3/t13-,15?,16+,17-,20-/m0/s1
InChIKeyCGYNVHQAIUIQLZ-OVGYQCSBSA-N
MW406.43 g/mol
LogP0.83
Rot. Bonds3

About (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134723840) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134723840
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)CCc2c(O[C@@H]3O[C@@H](CO)C(O)[C@@H](O)[C@@H]3O)c(O)c3ccccc3c2O1
InChIInChI=1S/C21H26O8/c1-21(2)8-7-12-18(29-21)11-6-4-3-5-10(11)14(23)19(12)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3/t13-,15?,16+,17-,20-/m0/s1
InChIKeyCGYNVHQAIUIQLZ-OVGYQCSBSA-N
XLogP0.83
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
[2,6-dihydroxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 85130465
3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid
CID 57185860
[3,4-dihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 67128679
[2,6-dihydroxy-3-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 91253079
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]oxane-3,4,5-triol
CID 11143791

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134723840) is (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)CCc2c(O[C@@H]3O[C@@H](CO)C(O)[C@@H](O)[C@@H]3O)c(O)c3ccccc3c2O1.
What is the InChIKey of (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CGYNVHQAIUIQLZ-OVGYQCSBSA-N. The full InChI is InChI=1S/C21H26O8/c1-21(2)8-7-12-18(29-21)11-6-4-3-5-10(11)14(23)19(12)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3/t13-,15?,16+,17-,20-/m0/s1.
What are the key properties of (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 406.43 g/mol, XLogP of 0.83, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134723840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).