ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate

C23H34O5 — CID 101096071

IUPACethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate
SMILESCCOC(=O)[C@@H](CCC=C(C)C)[C@@H]1CC[C@H](OCc2ccc(OC)cc2)CO1
InChIInChI=1S/C23H34O5/c1-5-26-23(24)21(8-6-7-17(2)3)22-14-13-20(16-28-22)27-15-18-9-11-19(25-4)12-10-18/h7,9-12,20-22H,5-6,8,13-16H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyPMCSWDQLQBISJV-FKBYEOEOSA-N
MW390.52 g/mol
LogP4.69
Rot. Bonds10

About ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate

ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate (PubChem CID 101096071) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate
PubChem CID101096071
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Nameethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate
SMILESCCOC(=O)[C@@H](CCC=C(C)C)[C@@H]1CC[C@H](OCc2ccc(OC)cc2)CO1
InChIInChI=1S/C23H34O5/c1-5-26-23(24)21(8-6-7-17(2)3)22-14-13-20(16-28-22)27-15-18-9-11-19(25-4)12-10-18/h7,9-12,20-22H,5-6,8,13-16H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyPMCSWDQLQBISJV-FKBYEOEOSA-N
XLogP4.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate?
The IUPAC name of ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate (CID 101096071) is ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate.
What is the SMILES notation for ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate?
The canonical SMILES for ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate is CCOC(=O)[C@@H](CCC=C(C)C)[C@@H]1CC[C@H](OCc2ccc(OC)cc2)CO1.
What is the InChIKey of ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate?
The InChIKey is PMCSWDQLQBISJV-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H34O5/c1-5-26-23(24)21(8-6-7-17(2)3)22-14-13-20(16-28-22)27-15-18-9-11-19(25-4)12-10-18/h7,9-12,20-22H,5-6,8,13-16H2,1-4H3/t20-,21-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate?
ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate has a molecular weight of 390.52 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 101096071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).