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

C14H20O7 — CID 11993025

IUPAC(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
SMILESCOc1cc(C(O)C[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C14H20O7/c1-20-11-4-7(2-3-8(11)15)9(16)5-12-14(19)13(18)10(17)6-21-12/h2-4,9-10,12-19H,5-6H2,1H3/t9?,10-,12-,13+,14-/m1/s1
InChIKeyVUTONBJNQGFICZ-SXJRUUPVSA-N
MW300.31 g/mol
LogP-0.69
Rot. Bonds4

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

(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol (PubChem CID 11993025) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
PubChem CID11993025
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
SMILESCOc1cc(C(O)C[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C14H20O7/c1-20-11-4-7(2-3-8(11)15)9(16)5-12-14(19)13(18)10(17)6-21-12/h2-4,9-10,12-19H,5-6H2,1H3/t9?,10-,12-,13+,14-/m1/s1
InChIKeyVUTONBJNQGFICZ-SXJRUUPVSA-N
XLogP-0.69
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 ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol
CID 25116583
(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11992825
(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol
CID 90240721
2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol
CID 123561847
(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-hydroxyheptyl)-2-methoxyphenol
CID 14035097
4-[4-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
CID 70849141
(1S,2S)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162905284
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-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol (CID 11993025) is (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol is COc1cc(C(O)C[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)ccc1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol?
The InChIKey is VUTONBJNQGFICZ-SXJRUUPVSA-N. The full InChI is InChI=1S/C14H20O7/c1-20-11-4-7(2-3-8(11)15)9(16)5-12-14(19)13(18)10(17)6-21-12/h2-4,9-10,12-19H,5-6H2,1H3/t9?,10-,12-,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol has a molecular weight of 300.31 g/mol, XLogP of -0.69, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol is sourced from PubChem (CID 11993025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).