(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol

C16H24O8 — CID 141165728

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
SMILESCOc1cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C16H24O8/c1-21-10-5-8(6-11(22-2)16(10)23-3)4-9-13(18)15(20)14(19)12(7-17)24-9/h5-6,9,12-15,17-20H,4,7H2,1-3H3/t9-,12+,13-,14+,15+/m0/s1
InChIKeyHVGAUEIQIPDKIJ-KGKICYMHSA-N
MW344.36 g/mol
LogP-0.90
Rot. Bonds6

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol (PubChem CID 141165728) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
PubChem CID141165728
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
SMILESCOc1cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C16H24O8/c1-21-10-5-8(6-11(22-2)16(10)23-3)4-9-13(18)15(20)14(19)12(7-17)24-9/h5-6,9,12-15,17-20H,4,7H2,1-3H3/t9-,12+,13-,14+,15+/m0/s1
InChIKeyHVGAUEIQIPDKIJ-KGKICYMHSA-N
XLogP-0.90
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871467
N-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 127021007
N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 101118553
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2-methoxyphenyl)methyl]oxane-3,4,5-triol
CID 25183839
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 101118600
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(3R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 135083034

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol (CID 141165728) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol is COc1cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol?
The InChIKey is HVGAUEIQIPDKIJ-KGKICYMHSA-N. The full InChI is InChI=1S/C16H24O8/c1-21-10-5-8(6-11(22-2)16(10)23-3)4-9-13(18)15(20)14(19)12(7-17)24-9/h5-6,9,12-15,17-20H,4,7H2,1-3H3/t9-,12+,13-,14+,15+/m0/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol has a molecular weight of 344.36 g/mol, XLogP of -0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 141165728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).