(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C27H36O16 — CID 10531864

IUPAC(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCc1cc(O)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2c1
InChIInChI=1S/C27H36O16/c1-9-4-10-11(28)2-3-15(17(10)12(29)5-9)41-27-22(36)20(34)19(33)16(42-27)8-40-25-23(37)24(14(31)7-38-25)43-26-21(35)18(32)13(30)6-39-26/h2-5,13-14,16,18-37H,6-8H2,1H3/t13-,14-,16-,18+,19-,20+,21-,22-,23-,24+,25+,26+,27-/m1/s1
InChIKeyGDATYPDDVITHNK-YOFBBATQSA-N
MW616.57 g/mol
LogP-3.34
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 10531864) has the molecular formula C27H36O16 and a molecular weight of 616.57 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID10531864
Molecular FormulaC27H36O16
Molecular Weight616.57 g/mol
Exact Mass616.20
IUPAC Name(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCc1cc(O)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2c1
InChIInChI=1S/C27H36O16/c1-9-4-10-11(28)2-3-15(17(10)12(29)5-9)41-27-22(36)20(34)19(33)16(42-27)8-40-25-23(37)24(14(31)7-38-25)43-26-21(35)18(32)13(30)6-39-26/h2-5,13-14,16,18-37H,6-8H2,1H3/t13-,14-,16-,18+,19-,20+,21-,22-,23-,24+,25+,26+,27-/m1/s1
InChIKeyGDATYPDDVITHNK-YOFBBATQSA-N
XLogP-3.34
TPSA257.68 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 5-3.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Related Compounds

2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162880812
1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 636616
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 56957742
8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
CID 162948125
2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
CID 162885109
5-hydroxy-2-methyl-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162874161
(2S,3R,4R,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 22524230
methyl 5-methoxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
CID 124915609
1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
CID 163055950
(11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one
CID 163076803
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 101113791
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
CID 102469704

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 10531864) is (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is Cc1cc(O)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is GDATYPDDVITHNK-YOFBBATQSA-N. The full InChI is InChI=1S/C27H36O16/c1-9-4-10-11(28)2-3-15(17(10)12(29)5-9)41-27-22(36)20(34)19(33)16(42-27)8-40-25-23(37)24(14(31)7-38-25)43-26-21(35)18(32)13(30)6-39-26/h2-5,13-14,16,18-37H,6-8H2,1H3/t13-,14-,16-,18+,19-,20+,21-,22-,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 616.57 g/mol, XLogP of -3.34, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 10531864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).