2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol

C15H22O7 — CID 134248635

IUPAC2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol
SMILESCOc1cc(OC)c(C=C(O)C(CO)(CO)CO)c(OC)c1
InChIInChI=1S/C15H22O7/c1-20-10-4-12(21-2)11(13(5-10)22-3)6-14(19)15(7-16,8-17)9-18/h4-6,16-19H,7-9H2,1-3H3
InChIKeyCLVJGOPTOKBSHK-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.57
Rot. Bonds8

About 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol

2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol (PubChem CID 134248635) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol
PubChem CID134248635
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol
SMILESCOc1cc(OC)c(C=C(O)C(CO)(CO)CO)c(OC)c1
InChIInChI=1S/C15H22O7/c1-20-10-4-12(21-2)11(13(5-10)22-3)6-14(19)15(7-16,8-17)9-18/h4-6,16-19H,7-9H2,1-3H3
InChIKeyCLVJGOPTOKBSHK-UHFFFAOYSA-N
XLogP0.57
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79330053
N,2-dimethyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79340779
2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene
CID 79321825
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
CID 101022784
CID 101022784
N-ethyl-3-methyl-2-[(2,4,6-trimethoxyphenyl)methylidene]butan-1-amine
CID 79341964
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene
CID 42604348
2-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 82713060

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol (CID 134248635) is 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol is COc1cc(OC)c(C=C(O)C(CO)(CO)CO)c(OC)c1.
What is the InChIKey of 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol?
The InChIKey is CLVJGOPTOKBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-20-10-4-12(21-2)11(13(5-10)22-3)6-14(19)15(7-16,8-17)9-18/h4-6,16-19H,7-9H2,1-3H3.
What are the key properties of 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol?
2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol has a molecular weight of 314.33 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol is sourced from PubChem (CID 134248635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).