(2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H22O7 — CID 46882749

IUPAC(2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C=CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H22O7/c1-2-3-8-22-12-6-4-11(5-7-12)10-23-17-16(21)15(20)14(19)13(9-18)24-17/h3-7,13-21H,1,8-10H2/t13-,14-,15+,16-,17-/m1/s1
InChIKeyPLHYONMLZLAVMD-NQNKBUKLSA-N
MW338.36 g/mol
LogP-0.28
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46882749) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46882749
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name(2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C=CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H22O7/c1-2-3-8-22-12-6-4-11(5-7-12)10-23-17-16(21)15(20)14(19)13(9-18)24-17/h3-7,13-21H,1,8-10H2/t13-,14-,15+,16-,17-/m1/s1
InChIKeyPLHYONMLZLAVMD-NQNKBUKLSA-N
XLogP-0.28
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 11539901
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3S,5S)-2-[(6-ethenyl-3-pyridinyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90292027
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(4-tert-butylphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11627270
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]oxane-3,4,5-triol
CID 10088852
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxyoxane-3,5-diol
CID 23255634
N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide
CID 129024027
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol
CID 11546268

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46882749) is (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C=CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PLHYONMLZLAVMD-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H22O7/c1-2-3-8-22-12-6-4-11(5-7-12)10-23-17-16(21)15(20)14(19)13(9-18)24-17/h3-7,13-21H,1,8-10H2/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 338.36 g/mol, XLogP of -0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46882749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).