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

C19H26O4 — CID 54426725

IUPACethyl (7S,8S)-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-IRXDYDNUSA-N
MW318.41 g/mol
LogP3.34
Rot. Bonds5

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

ethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 54426725) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID54426725
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl (7S,8S)-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-IRXDYDNUSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 54426725) is ethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl (7S,8S)-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,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is WEPZOZDEHWKOJK-IRXDYDNUSA-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,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl (7S,8S)-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,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 54426725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).