(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol

C14H20O7 — CID 25116583

IUPAC(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol
SMILESCOc1cc(C(O)C[C@H]2C(O)OC[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C14H20O7/c1-20-12-4-7(2-3-9(12)15)10(16)5-8-13(18)11(17)6-21-14(8)19/h2-4,8,10-11,13-19H,5-6H2,1H3/t8-,10?,11+,13+,14?/m1/s1
InChIKeyKDSLKBXKSVGPLL-XIGDTGEMSA-N
MW300.31 g/mol
LogP-0.49
Rot. Bonds4

About (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol

(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol (PubChem CID 25116583) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol
PubChem CID25116583
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol
SMILESCOc1cc(C(O)C[C@H]2C(O)OC[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C14H20O7/c1-20-12-4-7(2-3-9(12)15)10(16)5-8-13(18)11(17)6-21-14(8)19/h2-4,8,10-11,13-19H,5-6H2,1H3/t8-,10?,11+,13+,14?/m1/s1
InChIKeyKDSLKBXKSVGPLL-XIGDTGEMSA-N
XLogP-0.49
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
CID 11993025
(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11992825
4-[4-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
CID 70849141
4-[(2R,5S,6S)-6-[(2S,5S,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol
CID 162921704
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
(3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol
CID 10790366
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163025689
1-(3,4-dimethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 62606269

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol?
The IUPAC name of (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol (CID 25116583) is (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol.
What is the SMILES notation for (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol?
The canonical SMILES for (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol is COc1cc(C(O)C[C@H]2C(O)OC[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol?
The InChIKey is KDSLKBXKSVGPLL-XIGDTGEMSA-N. The full InChI is InChI=1S/C14H20O7/c1-20-12-4-7(2-3-9(12)15)10(16)5-8-13(18)11(17)6-21-14(8)19/h2-4,8,10-11,13-19H,5-6H2,1H3/t8-,10?,11+,13+,14?/m1/s1.
What are the key properties of (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol?
(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol has a molecular weight of 300.31 g/mol, XLogP of -0.49, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol is sourced from PubChem (CID 25116583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).