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

C27H36O16 — CID 162880812

IUPAC2-(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
SMILESCc1cc(O)c2c(OC3OC(COC4OCC(OC5OCC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)ccc(O)c2c1
InChIInChI=1S/C27H36O16/c1-9-4-10-11(28)2-3-14(17(10)12(29)5-9)41-27-24(37)21(34)19(32)15(43-27)7-39-25-23(36)20(33)16(8-40-25)42-26-22(35)18(31)13(30)6-38-26/h2-5,13,15-16,18-37H,6-8H2,1H3
InChIKeyRRUDRVGYNLUFRK-UHFFFAOYSA-N
MW616.57 g/mol
LogP-3.34
Rot. Bonds7

About 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

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 (PubChem CID 162880812) has the molecular formula C27H36O16 and a molecular weight of 616.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162880812
Molecular FormulaC27H36O16
Molecular Weight616.57 g/mol
Exact Mass616.20
IUPAC Name2-(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
SMILESCc1cc(O)c2c(OC3OC(COC4OCC(OC5OCC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)ccc(O)c2c1
InChIInChI=1S/C27H36O16/c1-9-4-10-11(28)2-3-14(17(10)12(29)5-9)41-27-24(37)21(34)19(32)15(43-27)7-39-25-23(36)20(33)16(8-40-25)42-26-22(35)18(31)13(30)6-38-26/h2-5,13,15-16,18-37H,6-8H2,1H3
InChIKeyRRUDRVGYNLUFRK-UHFFFAOYSA-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 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 with MolForge

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Related Compounds

(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
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
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91847426
(3R,4S,5S,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91856603
(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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O)c2c(OC3OC(COC4OCC(OC5OCC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)ccc(O)c2c1.
What is the InChIKey of 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?
The InChIKey is RRUDRVGYNLUFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O16/c1-9-4-10-11(28)2-3-14(17(10)12(29)5-9)41-27-24(37)21(34)19(32)15(43-27)7-39-25-23(36)20(33)16(8-40-25)42-26-22(35)18(31)13(30)6-38-26/h2-5,13,15-16,18-37H,6-8H2,1H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 162880812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).