ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C19H26O4 — CID 57111871

IUPACethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)[C@@H]1CCC2(C[C@@H]1CCc1ccccc1)OCCO2
InChIInChI=1S/C19H26O4/c1-2-21-18(20)17-10-11-19(22-12-13-23-19)14-16(17)9-8-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1
InChIKeyWEPZOZDEHWKOJK-DLBZAZTESA-N
MW318.41 g/mol
LogP3.34
Rot. Bonds5

About ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 57111871) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID57111871
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)[C@@H]1CCC2(C[C@@H]1CCc1ccccc1)OCCO2
InChIInChI=1S/C19H26O4/c1-2-21-18(20)17-10-11-19(22-12-13-23-19)14-16(17)9-8-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1
InChIKeyWEPZOZDEHWKOJK-DLBZAZTESA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate 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

Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-(2-iodophenyl)butanoate
CID 395124
[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
CID 168300869
(7S,14R)-7,14-bis(4-fluorophenyl)-11,11-dimethyl-1,4,10,12-tetraoxadispiro[4.2.58.25]pentadecane-9,13-dione
CID 42638878
(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde
CID 11969961
2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetaldehyde
CID 56954480
7-Phenyl-1,4-dioxaspiro[4.5]decan-8-one
CID 58075535
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate
CID 67511979
(1'S,4a'S,8a'S)-1'-methyl-4a'-phenylhexahydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalen]-5'(3'H)-one
CID 118291376
Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(2-iodophenyl)propanoate
CID 395123
1,4-Dioxaspiro[4.5]decane-8-carboxylic acid, 8-(4-fluorophenyl)-
CID 12230246
Methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
CID 15056961
Ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4,5]decane-8-carboxylate
CID 20540238

Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 57111871) is ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)[C@@H]1CCC2(C[C@@H]1CCc1ccccc1)OCCO2.
What is the InChIKey of ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is WEPZOZDEHWKOJK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26O4/c1-2-21-18(20)17-10-11-19(22-12-13-23-19)14-16(17)9-8-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 57111871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).