(5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate

C27H24O4 — CID 121431695

IUPAC(5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate
SMILESCc1ccc2c(c1)C(=O)OC21c2ccccc2Cc2cc(OC(=O)C(C)(C)C)ccc21
InChIInChI=1S/C27H24O4/c1-16-9-11-23-20(13-16)24(28)31-27(23)21-8-6-5-7-17(21)14-18-15-19(10-12-22(18)27)30-25(29)26(2,3)4/h5-13,15H,14H2,1-4H3
InChIKeyDMGSTIBBHIGLDK-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.31
Rot. Bonds1

About (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate

(5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate (PubChem CID 121431695) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate
PubChem CID121431695
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name(5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate
SMILESCc1ccc2c(c1)C(=O)OC21c2ccccc2Cc2cc(OC(=O)C(C)(C)C)ccc21
InChIInChI=1S/C27H24O4/c1-16-9-11-23-20(13-16)24(28)31-27(23)21-8-6-5-7-17(21)14-18-15-19(10-12-22(18)27)30-25(29)26(2,3)4/h5-13,15H,14H2,1-4H3
InChIKeyDMGSTIBBHIGLDK-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 122448957
3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
CID 54515553
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
2',7'-dihydroxy-6-propan-2-ylspiro[2-benzofuran-3,10'-9H-anthracene]-1-one
CID 135141455
[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 10818709
[6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 10056995
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
CID 157215631
3'-methylspiro[9H-anthracene-10,11'-benzo[b]fluorene]
CID 142293757
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
CID 134240591

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate?
The IUPAC name of (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate (CID 121431695) is (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate is Cc1ccc2c(c1)C(=O)OC21c2ccccc2Cc2cc(OC(=O)C(C)(C)C)ccc21.
What is the InChIKey of (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate?
The InChIKey is DMGSTIBBHIGLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-16-9-11-23-20(13-16)24(28)31-27(23)21-8-6-5-7-17(21)14-18-15-19(10-12-22(18)27)30-25(29)26(2,3)4/h5-13,15H,14H2,1-4H3.
What are the key properties of (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate?
(5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate has a molecular weight of 412.49 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 121431695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).