S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate

C25H36O3S — CID 11704394

IUPACS-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate
SMILESCCSC(=O)C[C@]1(C)C[C@](C)(C[C@@H](C)/C=C/C[C@H](C)/C=C/c2ccccc2)OO1
InChIInChI=1S/C25H36O3S/c1-6-29-23(26)18-25(5)19-24(4,27-28-25)17-21(3)12-10-11-20(2)15-16-22-13-8-7-9-14-22/h7-10,12-16,20-21H,6,11,17-19H2,1-5H3/b12-10+,16-15+/t20-,21-,24-,25+/m0/s1
InChIKeyNAPNXERWSAUJCN-FYGGGZNKSA-N
MW416.63 g/mol
LogP6.85
Rot. Bonds10

About S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate

S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate (PubChem CID 11704394) has the molecular formula C25H36O3S and a molecular weight of 416.63 g/mol. Its IUPAC name is S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate
PubChem CID11704394
Molecular FormulaC25H36O3S
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC NameS-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate
SMILESCCSC(=O)C[C@]1(C)C[C@](C)(C[C@@H](C)/C=C/C[C@H](C)/C=C/c2ccccc2)OO1
InChIInChI=1S/C25H36O3S/c1-6-29-23(26)18-25(5)19-24(4,27-28-25)17-21(3)12-10-11-20(2)15-16-22-13-8-7-9-14-22/h7-10,12-16,20-21H,6,11,17-19H2,1-5H3/b12-10+,16-15+/t20-,21-,24-,25+/m0/s1
InChIKeyNAPNXERWSAUJCN-FYGGGZNKSA-N
XLogP6.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate (CID 11704394) is S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate is CCSC(=O)C[C@]1(C)C[C@](C)(C[C@@H](C)/C=C/C[C@H](C)/C=C/c2ccccc2)OO1.
What is the InChIKey of S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate?
The InChIKey is NAPNXERWSAUJCN-FYGGGZNKSA-N. The full InChI is InChI=1S/C25H36O3S/c1-6-29-23(26)18-25(5)19-24(4,27-28-25)17-21(3)12-10-11-20(2)15-16-22-13-8-7-9-14-22/h7-10,12-16,20-21H,6,11,17-19H2,1-5H3/b12-10+,16-15+/t20-,21-,24-,25+/m0/s1.
What are the key properties of S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate?
S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate has a molecular weight of 416.63 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate is sourced from PubChem (CID 11704394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).