(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate

C16H22O4 — CID 20731195

IUPAC(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(=O)OC3(CCCC3)C2C1
InChIInChI=1S/C16H22O4/c1-10(2)14(17)19-11-5-6-12-13(9-11)16(20-15(12)18)7-3-4-8-16/h11-13H,1,3-9H2,2H3
InChIKeyZSFVOXDZAKNBIS-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.76
Rot. Bonds2

About (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate

(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate (PubChem CID 20731195) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
PubChem CID20731195
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(=O)OC3(CCCC3)C2C1
InChIInChI=1S/C16H22O4/c1-10(2)14(17)19-11-5-6-12-13(9-11)16(20-15(12)18)7-3-4-8-16/h11-13H,1,3-9H2,2H3
InChIKeyZSFVOXDZAKNBIS-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 20731211
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
(2-oxo-1-oxaspiro[4.5]decan-3-yl) 2-methylprop-2-enoate
CID 131854230
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate
CID 89000471
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
2-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-yl)ethyl 2-methylprop-2-enoate
CID 118067437
[3-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 141303889
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate
CID 23530364

Frequently Asked Questions

What is the IUPAC name of (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate (CID 20731195) is (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2C(=O)OC3(CCCC3)C2C1.
What is the InChIKey of (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The InChIKey is ZSFVOXDZAKNBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)14(17)19-11-5-6-12-13(9-11)16(20-15(12)18)7-3-4-8-16/h11-13H,1,3-9H2,2H3.
What are the key properties of (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 20731195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).