methyl (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

C25H32O8 — CID 11626750

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(CC(=O)OC(C)(C)C)OC[C@@H]2[C@H]1C(=O)c1ccccc1C21OCC(C)(C)CO1
InChIInChI=1S/C25H32O8/c1-22(2,3)33-18(26)11-24(21(28)29-6)19-17(12-30-24)25(31-13-23(4,5)14-32-25)16-10-8-7-9-15(16)20(19)27/h7-10,17,19H,11-14H2,1-6H3/t17-,19+,24+/m1/s1
InChIKeyUWCGRHXBKLBGSQ-VUMVONDWSA-N
MW460.52 g/mol
LogP3.01
Rot. Bonds3

About methyl (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

methyl (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 11626750) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl (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 Namemethyl (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 CID11626750
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(CC(=O)OC(C)(C)C)OC[C@@H]2[C@H]1C(=O)c1ccccc1C21OCC(C)(C)CO1
InChIInChI=1S/C25H32O8/c1-22(2,3)33-18(26)11-24(21(28)29-6)19-17(12-30-24)25(31-13-23(4,5)14-32-25)16-10-8-7-9-15(16)20(19)27/h7-10,17,19H,11-14H2,1-6H3/t17-,19+,24+/m1/s1
InChIKeyUWCGRHXBKLBGSQ-VUMVONDWSA-N
XLogP3.01
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (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 methyl (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 methyl (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 11626750) is methyl (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 methyl (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 methyl (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 COC(=O)[C@@]1(CC(=O)OC(C)(C)C)OC[C@@H]2[C@H]1C(=O)c1ccccc1C21OCC(C)(C)CO1.
What is the InChIKey of methyl (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 UWCGRHXBKLBGSQ-VUMVONDWSA-N. The full InChI is InChI=1S/C25H32O8/c1-22(2,3)33-18(26)11-24(21(28)29-6)19-17(12-30-24)25(31-13-23(4,5)14-32-25)16-10-8-7-9-15(16)20(19)27/h7-10,17,19H,11-14H2,1-6H3/t17-,19+,24+/m1/s1.
What are the key properties of methyl (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?
methyl (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 460.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 11626750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).