ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate

C22H34O3S2 — CID 11069625

IUPACethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C[C@H](C)C(SCC)SCC)OCc1ccccc1
InChIInChI=1S/C22H34O3S2/c1-6-24-21(23)17(4)14-20(25-16-19-12-10-9-11-13-19)15-18(5)22(26-7-2)27-8-3/h9-14,18,20,22H,6-8,15-16H2,1-5H3/b17-14+/t18-,20-/m0/s1
InChIKeyCVEVZQCJCQIIGE-QOTSGZDISA-N
MW410.65 g/mol
LogP5.94
Rot. Bonds13

About ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate

ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate (PubChem CID 11069625) has the molecular formula C22H34O3S2 and a molecular weight of 410.65 g/mol. Its IUPAC name is ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate
PubChem CID11069625
Molecular FormulaC22H34O3S2
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Nameethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C[C@H](C)C(SCC)SCC)OCc1ccccc1
InChIInChI=1S/C22H34O3S2/c1-6-24-21(23)17(4)14-20(25-16-19-12-10-9-11-13-19)15-18(5)22(26-7-2)27-8-3/h9-14,18,20,22H,6-8,15-16H2,1-5H3/b17-14+/t18-,20-/m0/s1
InChIKeyCVEVZQCJCQIIGE-QOTSGZDISA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(6R)-6-phenyl-1,4-oxathian-2-one
CID 642756
[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate
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CID 13800466

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate?
The IUPAC name of ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate (CID 11069625) is ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate?
The canonical SMILES for ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate is CCOC(=O)/C(C)=C/[C@@H](C[C@H](C)C(SCC)SCC)OCc1ccccc1.
What is the InChIKey of ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate?
The InChIKey is CVEVZQCJCQIIGE-QOTSGZDISA-N. The full InChI is InChI=1S/C22H34O3S2/c1-6-24-21(23)17(4)14-20(25-16-19-12-10-9-11-13-19)15-18(5)22(26-7-2)27-8-3/h9-14,18,20,22H,6-8,15-16H2,1-5H3/b17-14+/t18-,20-/m0/s1.
What are the key properties of ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate?
ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate has a molecular weight of 410.65 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,6S)-7,7-bis(ethylsulfanyl)-2,6-dimethyl-4-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 11069625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).