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

C24H30O7 — CID 71085530

IUPAC(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C24H30O7/c1-14-2-5-16(24-23(28)22(27)21(26)20(12-25)31-24)11-17(14)10-15-3-6-18(7-4-15)30-19-8-9-29-13-19/h2-7,11,19-28H,8-10,12-13H2,1H3/t19?,20-,21-,22?,23-,24+/m1/s1
InChIKeyGLGHFXKHVNORIQ-QTIJMRAVSA-N
MW430.50 g/mol
LogP1.27
Rot. Bonds6

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

(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol (PubChem CID 71085530) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
PubChem CID71085530
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C24H30O7/c1-14-2-5-16(24-23(28)22(27)21(26)20(12-25)31-24)11-17(14)10-15-3-6-18(7-4-15)30-19-8-9-29-13-19/h2-7,11,19-28H,8-10,12-13H2,1H3/t19?,20-,21-,22?,23-,24+/m1/s1
InChIKeyGLGHFXKHVNORIQ-QTIJMRAVSA-N
XLogP1.27
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-iodo-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
CID 151697058
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
(2S,3R,4R,5S,6R)-2-[3-[[4-[(1R)-3-hydroxycyclopentyl]oxyphenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419856
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 169433012
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
CID 164575414
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid;hydrochloride
CID 164575413

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol (CID 71085530) is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(OC2CCOC2)cc1.
What is the InChIKey of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is GLGHFXKHVNORIQ-QTIJMRAVSA-N. The full InChI is InChI=1S/C24H30O7/c1-14-2-5-16(24-23(28)22(27)21(26)20(12-25)31-24)11-17(14)10-15-3-6-18(7-4-15)30-19-8-9-29-13-19/h2-7,11,19-28H,8-10,12-13H2,1H3/t19?,20-,21-,22?,23-,24+/m1/s1.
What are the key properties of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 430.50 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 71085530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).