(2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol

C15H20O5 — CID 131707449

IUPAC(2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol
SMILESCOc1cccc(C=C[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1CO
InChIInChI=1S/C15H20O5/c1-9-14(17)15(18)13(20-9)7-6-10-4-3-5-12(19-2)11(10)8-16/h3-7,9,13-18H,8H2,1-2H3/t9-,13+,14-,15+/m1/s1
InChIKeyJGUADRHIBCXAFH-UVCAVOOOSA-N
MW280.32 g/mol
LogP0.71
Rot. Bonds4

About (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol

(2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol (PubChem CID 131707449) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol
PubChem CID131707449
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol
SMILESCOc1cccc(C=C[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1CO
InChIInChI=1S/C15H20O5/c1-9-14(17)15(18)13(20-9)7-6-10-4-3-5-12(19-2)11(10)8-16/h3-7,9,13-18H,8H2,1-2H3/t9-,13+,14-,15+/m1/s1
InChIKeyJGUADRHIBCXAFH-UVCAVOOOSA-N
XLogP0.71
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol (CID 131707449) is (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol is COc1cccc(C=C[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1CO.
What is the InChIKey of (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol?
The InChIKey is JGUADRHIBCXAFH-UVCAVOOOSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-14(17)15(18)13(20-9)7-6-10-4-3-5-12(19-2)11(10)8-16/h3-7,9,13-18H,8H2,1-2H3/t9-,13+,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol?
(2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol has a molecular weight of 280.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 131707449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).