tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate

C28H38O8 — CID 11569633

IUPACtert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate
SMILESCC1(C)COC2(OC1)c1ccccc1C(=O)[C@@H]1[C@H]2CO[C@]1(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38O8/c1-24(2,3)35-20(29)13-27(23(31)36-25(4,5)6)21-19(14-32-27)28(33-15-26(7,8)16-34-28)18-12-10-9-11-17(18)22(21)30/h9-12,19,21H,13-16H2,1-8H3/t19-,21+,27+/m1/s1
InChIKeyURAAFTAFZRNENJ-NUANOYTQSA-N
MW502.60 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate

tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate (PubChem CID 11569633) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate
PubChem CID11569633
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Nametert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate
SMILESCC1(C)COC2(OC1)c1ccccc1C(=O)[C@@H]1[C@H]2CO[C@]1(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38O8/c1-24(2,3)35-20(29)13-27(23(31)36-25(4,5)6)21-19(14-32-27)28(33-15-26(7,8)16-34-28)18-12-10-9-11-17(18)22(21)30/h9-12,19,21H,13-16H2,1-8H3/t19-,21+,27+/m1/s1
InChIKeyURAAFTAFZRNENJ-NUANOYTQSA-N
XLogP4.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate?
The IUPAC name of tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate (CID 11569633) is tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate?
The canonical SMILES for tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate is CC1(C)COC2(OC1)c1ccccc1C(=O)[C@@H]1[C@H]2CO[C@]1(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate?
The InChIKey is URAAFTAFZRNENJ-NUANOYTQSA-N. The full InChI is InChI=1S/C28H38O8/c1-24(2,3)35-20(29)13-27(23(31)36-25(4,5)6)21-19(14-32-27)28(33-15-26(7,8)16-34-28)18-12-10-9-11-17(18)22(21)30/h9-12,19,21H,13-16H2,1-8H3/t19-,21+,27+/m1/s1.
What are the key properties of tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate?
tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate is sourced from PubChem (CID 11569633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).