[3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate

C22H24O5 — CID 130411255

IUPAC[3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)c2ccc(COC)cc2Oc2c(COC)cccc21
InChIInChI=1S/C22H24O5/c1-14(2)21(23)27-22(3)17-10-9-15(12-24-4)11-19(17)26-20-16(13-25-5)7-6-8-18(20)22/h6-11H,1,12-13H2,2-5H3
InChIKeySJMQHYYUTVYGCQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.47
Rot. Bonds6

About [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate

[3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate (PubChem CID 130411255) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate
PubChem CID130411255
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name[3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)c2ccc(COC)cc2Oc2c(COC)cccc21
InChIInChI=1S/C22H24O5/c1-14(2)21(23)27-22(3)17-10-9-15(12-24-4)11-19(17)26-20-16(13-25-5)7-6-8-18(20)22/h6-11H,1,12-13H2,2-5H3
InChIKeySJMQHYYUTVYGCQ-UHFFFAOYSA-N
XLogP4.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate (CID 130411255) is [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)c2ccc(COC)cc2Oc2c(COC)cccc21.
What is the InChIKey of [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate?
The InChIKey is SJMQHYYUTVYGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-14(2)21(23)27-22(3)17-10-9-15(12-24-4)11-19(17)26-20-16(13-25-5)7-6-8-18(20)22/h6-11H,1,12-13H2,2-5H3.
What are the key properties of [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate?
[3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 130411255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).