2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C18H32O13 — CID 146507394

IUPAC2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1OC(OC2C(C)OC(OC3C(C)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C18H32O13/c1-4-7(19)8(20)12(24)17(28-4)31-15-6(3)29-18(13(25)10(15)22)30-14-5(2)27-16(26)11(23)9(14)21/h4-26H,1-3H3
InChIKeyNRWIFDAYHSGIPW-UHFFFAOYSA-N
MW456.44 g/mol
LogP-4.49
Rot. Bonds4

About 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 146507394) has the molecular formula C18H32O13 and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID146507394
Molecular FormulaC18H32O13
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC Name2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1OC(OC2C(C)OC(OC3C(C)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C18H32O13/c1-4-7(19)8(20)12(24)17(28-4)31-15-6(3)29-18(13(25)10(15)22)30-14-5(2)27-16(26)11(23)9(14)21/h4-26H,1-3H3
InChIKeyNRWIFDAYHSGIPW-UHFFFAOYSA-N
XLogP-4.49
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.44
LogP ≤ 5-4.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 91854438
(2R,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163040774
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
(3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91853821
(2S,3R,4S,5R,6R)-2-[(3R,4R,5S,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858037
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214
(2R,3R,4S,5R,6R)-6-methyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91860100
(3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91848231
(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91851139
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 91861088
(2S,3S,4R)-2-[(3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58700676
(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 59107631

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 146507394) is 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(C)OC(OC3C(C)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is NRWIFDAYHSGIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O13/c1-4-7(19)8(20)12(24)17(28-4)31-15-6(3)29-18(13(25)10(15)22)30-14-5(2)27-16(26)11(23)9(14)21/h4-26H,1-3H3.
What are the key properties of 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 456.44 g/mol, XLogP of -4.49, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 146507394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).