dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate

C24H28O6 — CID 73407880

IUPACdimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(COCc3ccccc3)=C3COCC3C2C1
InChIInChI=1S/C24H28O6/c1-15-17-9-24(22(25)27-2,23(26)28-3)10-18(17)20-13-30-14-21(20)19(15)12-29-11-16-7-5-4-6-8-16/h4-8,18,20H,9-14H2,1-3H3
InChIKeyISYYPEAUUUJJOP-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.22
Rot. Bonds6

About dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate

dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate (PubChem CID 73407880) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
PubChem CID73407880
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Namedimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(COCc3ccccc3)=C3COCC3C2C1
InChIInChI=1S/C24H28O6/c1-15-17-9-24(22(25)27-2,23(26)28-3)10-18(17)20-13-30-14-21(20)19(15)12-29-11-16-7-5-4-6-8-16/h4-8,18,20H,9-14H2,1-3H3
InChIKeyISYYPEAUUUJJOP-UHFFFAOYSA-N
XLogP3.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate 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 dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate (CID 73407880) is dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C(COCc3ccccc3)=C3COCC3C2C1.
What is the InChIKey of dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate?
The InChIKey is ISYYPEAUUUJJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-15-17-9-24(22(25)27-2,23(26)28-3)10-18(17)20-13-30-14-21(20)19(15)12-29-11-16-7-5-4-6-8-16/h4-8,18,20H,9-14H2,1-3H3.
What are the key properties of dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate?
dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate has a molecular weight of 412.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate is sourced from PubChem (CID 73407880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).