S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate

C33H44O6S — CID 102348388

IUPACS-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate
SMILESCCSC(=O)/C=C/C(C)(C)C1=CCC[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O1
InChIInChI=1S/C33H44O6S/c1-6-40-32(34)19-20-33(3,4)31-14-10-13-29(39-31)21-30(37-23-27-15-17-28(35-5)18-16-27)25(2)38-24-36-22-26-11-8-7-9-12-26/h7-9,11-12,14-20,25,29-30H,6,10,13,21-24H2,1-5H3/b20-19+/t25-,29+,30-/m1/s1
InChIKeyZGSXDIDFGWGOBG-GSHGQVTGSA-N
MW568.78 g/mol
LogP7.47
Rot. Bonds16

About S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate

S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate (PubChem CID 102348388) has the molecular formula C33H44O6S and a molecular weight of 568.78 g/mol. Its IUPAC name is S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate
PubChem CID102348388
Molecular FormulaC33H44O6S
Molecular Weight568.78 g/mol
Exact Mass568.29
IUPAC NameS-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate
SMILESCCSC(=O)/C=C/C(C)(C)C1=CCC[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O1
InChIInChI=1S/C33H44O6S/c1-6-40-32(34)19-20-33(3,4)31-14-10-13-29(39-31)21-30(37-23-27-15-17-28(35-5)18-16-27)25(2)38-24-36-22-26-11-8-7-9-12-26/h7-9,11-12,14-20,25,29-30H,6,10,13,21-24H2,1-5H3/b20-19+/t25-,29+,30-/m1/s1
InChIKeyZGSXDIDFGWGOBG-GSHGQVTGSA-N
XLogP7.47
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.78
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate?
The IUPAC name of S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate (CID 102348388) is S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate.
What is the SMILES notation for S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate?
The canonical SMILES for S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate is CCSC(=O)/C=C/C(C)(C)C1=CCC[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O1.
What is the InChIKey of S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate?
The InChIKey is ZGSXDIDFGWGOBG-GSHGQVTGSA-N. The full InChI is InChI=1S/C33H44O6S/c1-6-40-32(34)19-20-33(3,4)31-14-10-13-29(39-31)21-30(37-23-27-15-17-28(35-5)18-16-27)25(2)38-24-36-22-26-11-8-7-9-12-26/h7-9,11-12,14-20,25,29-30H,6,10,13,21-24H2,1-5H3/b20-19+/t25-,29+,30-/m1/s1.
What are the key properties of S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate?
S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate has a molecular weight of 568.78 g/mol, XLogP of 7.47, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enethioate is sourced from PubChem (CID 102348388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).