3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

C16H22O9 — CID 100640795

IUPAC3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
SMILESCOc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O9/c1-23-15-8(5-6-11(18)19)3-2-4-9(15)24-16-14(22)13(21)12(20)10(7-17)25-16/h2-4,10,12-14,16-17,20-22H,5-7H2,1H3,(H,18,19)/t10-,12-,13+,14-,16-/m1/s1
InChIKeyVLHQGQCFFBCKMV-RSQMQNDGSA-N
MW358.34 g/mol
LogP-1.11
Rot. Bonds7

About 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (PubChem CID 100640795) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
PubChem CID100640795
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
SMILESCOc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O9/c1-23-15-8(5-6-11(18)19)3-2-4-9(15)24-16-14(22)13(21)12(20)10(7-17)25-16/h2-4,10,12-14,16-17,20-22H,5-7H2,1H3,(H,18,19)/t10-,12-,13+,14-,16-/m1/s1
InChIKeyVLHQGQCFFBCKMV-RSQMQNDGSA-N
XLogP-1.11
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

Coniferin
CID 5280372
Arctiin
CID 100528
Scopolin
CID 439514
1-O-Feruloyl-beta-D-glucose
CID 13962928
Dihydroconiferin
CID 14427336
Vanilloloside
CID 44577222
Poliothrysoside
CID 3084295
Matairesinoside
CID 486612
4-Hydroxybenzoic acid glucoside
CID 3320872
Kutkin
CID 131750182
3-(2,3-Dimethoxyphenyl)propanoic acid
CID 314929
Raspberryketone glucoside
CID 5320521

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (CID 100640795) is 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
The InChIKey is VLHQGQCFFBCKMV-RSQMQNDGSA-N. The full InChI is InChI=1S/C16H22O9/c1-23-15-8(5-6-11(18)19)3-2-4-9(15)24-16-14(22)13(21)12(20)10(7-17)25-16/h2-4,10,12-14,16-17,20-22H,5-7H2,1H3,(H,18,19)/t10-,12-,13+,14-,16-/m1/s1.
What are the key properties of 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 358.34 g/mol, XLogP of -1.11, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 100640795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).