tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate

C23H30O6 — CID 11675750

IUPACtert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate
SMILESCC1(C)COC2(OC1)c1ccccc1C(=O)[C@@H]1[C@H]2CO[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C23H30O6/c1-21(2,3)29-18(24)10-17-19-16(11-26-17)23(27-12-22(4,5)13-28-23)15-9-7-6-8-14(15)20(19)25/h6-9,16-17,19H,10-13H2,1-5H3/t16-,17-,19-/m1/s1
InChIKeyVVQBLVDURSMEMA-ZHALLVOQSA-N
MW402.49 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate

tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate (PubChem CID 11675750) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate
PubChem CID11675750
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Nametert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate
SMILESCC1(C)COC2(OC1)c1ccccc1C(=O)[C@@H]1[C@H]2CO[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C23H30O6/c1-21(2,3)29-18(24)10-17-19-16(11-26-17)23(27-12-22(4,5)13-28-23)15-9-7-6-8-14(15)20(19)25/h6-9,16-17,19H,10-13H2,1-5H3/t16-,17-,19-/m1/s1
InChIKeyVVQBLVDURSMEMA-ZHALLVOQSA-N
XLogP3.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate 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

tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
CID 146693388
5,5-dimethylspiro[1,3-dioxane-2,4'-naphthalene]-1'-one
CID 11630125
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
tert-butyl 3-[(2R,4S)-3-benzoyl-2-methyl-2-phenyl-1,3-oxazolidin-4-yl]propanoate
CID 23246065
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
CID 14710923
tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate
CID 161354279
(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
CID 155801744
[1-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]chromium
CID 135076519
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
methyl 2-[2-methyl-2-(2-methylphenyl)-1,3-dioxolan-4-yl]acetate
CID 117169919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate (CID 11675750) is tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate is CC1(C)COC2(OC1)c1ccccc1C(=O)[C@@H]1[C@H]2CO[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate?
The InChIKey is VVQBLVDURSMEMA-ZHALLVOQSA-N. The full InChI is InChI=1S/C23H30O6/c1-21(2,3)29-18(24)10-17-19-16(11-26-17)23(27-12-22(4,5)13-28-23)15-9-7-6-8-14(15)20(19)25/h6-9,16-17,19H,10-13H2,1-5H3/t16-,17-,19-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate?
tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate has a molecular weight of 402.49 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,3aS,9aR)-5',5'-dimethyl-9-oxospiro[1,3,3a,9a-tetrahydrobenzo[f][2]benzofuran-4,2'-1,3-dioxane]-1-yl]acetate is sourced from PubChem (CID 11675750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).