ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate

C30H50O4Sn — CID 59218548

IUPACethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate
SMILESC=C([C@@H](CC(=O)OCC)c1ccc(OC2CCCCO2)cc1)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H23O4.3C4H9.Sn/c1-3-14(13-17(19)20-4-2)15-8-10-16(11-9-15)22-18-7-5-6-12-21-18;3*1-3-4-2;/h8-11,14,18H,1,4-7,12-13H2,2H3;3*1,3-4H2,2H3;/t14-,18?;;;;/m0..../s1
InChIKeyVIJJINZBGPQMSY-VMJPOQGHSA-N
MW593.44 g/mol
LogP8.57
Rot. Bonds17

About ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate

ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate (PubChem CID 59218548) has the molecular formula C30H50O4Sn and a molecular weight of 593.44 g/mol. Its IUPAC name is ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate
PubChem CID59218548
Molecular FormulaC30H50O4Sn
Molecular Weight593.44 g/mol
Exact Mass594.27
IUPAC Nameethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate
SMILESC=C([C@@H](CC(=O)OCC)c1ccc(OC2CCCCO2)cc1)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H23O4.3C4H9.Sn/c1-3-14(13-17(19)20-4-2)15-8-10-16(11-9-15)22-18-7-5-6-12-21-18;3*1-3-4-2;/h8-11,14,18H,1,4-7,12-13H2,2H3;3*1,3-4H2,2H3;/t14-,18?;;;;/m0..../s1
InChIKeyVIJJINZBGPQMSY-VMJPOQGHSA-N
XLogP8.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.44
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate?
The IUPAC name of ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate (CID 59218548) is ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate is C=C([C@@H](CC(=O)OCC)c1ccc(OC2CCCCO2)cc1)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate?
The InChIKey is VIJJINZBGPQMSY-VMJPOQGHSA-N. The full InChI is InChI=1S/C18H23O4.3C4H9.Sn/c1-3-14(13-17(19)20-4-2)15-8-10-16(11-9-15)22-18-7-5-6-12-21-18;3*1-3-4-2;/h8-11,14,18H,1,4-7,12-13H2,2H3;3*1,3-4H2,2H3;/t14-,18?;;;;/m0..../s1.
What are the key properties of ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate?
ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate has a molecular weight of 593.44 g/mol, XLogP of 8.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate is sourced from PubChem (CID 59218548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).