(2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol

C14H22O6 — CID 102306556

IUPAC(2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol
SMILESCOc1cc(OC)c(OC(C)(C)[C@@H](O)CO)cc1OC
InChIInChI=1S/C14H22O6/c1-14(2,13(16)8-15)20-12-7-10(18-4)9(17-3)6-11(12)19-5/h6-7,13,15-16H,8H2,1-5H3/t13-/m0/s1
InChIKeySYFKIEROFSVLAH-ZDUSSCGKSA-N
MW286.32 g/mol
LogP1.22
Rot. Bonds7

About (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol

(2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol (PubChem CID 102306556) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol
PubChem CID102306556
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol
SMILESCOc1cc(OC)c(OC(C)(C)[C@@H](O)CO)cc1OC
InChIInChI=1S/C14H22O6/c1-14(2,13(16)8-15)20-12-7-10(18-4)9(17-3)6-11(12)19-5/h6-7,13,15-16H,8H2,1-5H3/t13-/m0/s1
InChIKeySYFKIEROFSVLAH-ZDUSSCGKSA-N
XLogP1.22
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol?
The IUPAC name of (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol (CID 102306556) is (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol.
What is the SMILES notation for (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol?
The canonical SMILES for (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol is COc1cc(OC)c(OC(C)(C)[C@@H](O)CO)cc1OC.
What is the InChIKey of (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol?
The InChIKey is SYFKIEROFSVLAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22O6/c1-14(2,13(16)8-15)20-12-7-10(18-4)9(17-3)6-11(12)19-5/h6-7,13,15-16H,8H2,1-5H3/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol?
(2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol has a molecular weight of 286.32 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-3-(2,4,5-trimethoxyphenoxy)butane-1,2-diol is sourced from PubChem (CID 102306556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).