(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol

C19H30O9 — CID 15098565

IUPAC(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
SMILESCOc1cc(CCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1OC(CO)CO
InChIInChI=1S/C19H30O9/c1-11-16(22)17(23)18(24)19(27-11)26-7-3-4-12-5-6-14(15(8-12)25-2)28-13(9-20)10-21/h5-6,8,11,13,16-24H,3-4,7,9-10H2,1-2H3/t11-,16-,17+,18+,19+/m0/s1
InChIKeyUOWOUQZNWSQHFV-MTSPLVIDSA-N
MW402.44 g/mol
LogP-0.80
Rot. Bonds10

About (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol (PubChem CID 15098565) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
PubChem CID15098565
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
SMILESCOc1cc(CCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1OC(CO)CO
InChIInChI=1S/C19H30O9/c1-11-16(22)17(23)18(24)19(27-11)26-7-3-4-12-5-6-14(15(8-12)25-2)28-13(9-20)10-21/h5-6,8,11,13,16-24H,3-4,7,9-10H2,1-2H3/t11-,16-,17+,18+,19+/m0/s1
InChIKeyUOWOUQZNWSQHFV-MTSPLVIDSA-N
XLogP-0.80
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R,6R)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 162826789
(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 57328303
(2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 162826788
(2S,3S,4R,5R,6S)-2-[3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905257
(2R,3R,4R,5S,6S)-2-[3-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886477
(2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163052931
4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol
CID 123471196
2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 78088390
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373
3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 87688162
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol (CID 15098565) is (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol is COc1cc(CCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1OC(CO)CO.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?
The InChIKey is UOWOUQZNWSQHFV-MTSPLVIDSA-N. The full InChI is InChI=1S/C19H30O9/c1-11-16(22)17(23)18(24)19(27-11)26-7-3-4-12-5-6-14(15(8-12)25-2)28-13(9-20)10-21/h5-6,8,11,13,16-24H,3-4,7,9-10H2,1-2H3/t11-,16-,17+,18+,19+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 402.44 g/mol, XLogP of -0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 15098565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).