methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H27ClO6 — CID 123496767

About methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123496767) has the molecular formula C30H27ClO6 and a molecular weight of 518.99 g/mol. Its IUPAC name is methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123496767
• Molecular Formula: C30H27ClO6
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.15
• IUPAC Name: methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OCc3cc(-c4c(C)cc5c(c4C)C(=O)C4(CC4)O5)ccc3Cl)ccc21
• InChI: InChI=1S/C30H27ClO6/c1-16-10-25-28(29(33)30(37-25)8-9-30)17(2)27(16)18-4-7-23(31)20(11-18)15-35-21-5-6-22-19(12-26(32)34-3)14-36-24(22)13-21/h4-7,10-11,13,19H,8-9,12,14-15H2,1-3H3
• InChIKey: JANLNLLQULYOFI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123496767) is methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3cc(-c4c(C)cc5c(c4C)C(=O)C4(CC4)O5)ccc3Cl)ccc21.

What is the InChIKey of methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is JANLNLLQULYOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClO6/c1-16-10-25-28(29(33)30(37-25)8-9-30)17(2)27(16)18-4-7-23(31)20(11-18)15-35-21-5-6-22-19(12-26(32)34-3)14-36-24(22)13-21/h4-7,10-11,13,19H,8-9,12,14-15H2,1-3H3.

What are the key properties of methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 518.99 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[2-chloro-5-(4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123496767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).