3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate

C22H32O3S — CID 134848934

IUPAC3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate
SMILESC[C@@H]1CC/C=C(/Sc2ccccc2)C[C@H](CCCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H32O3S/c1-17-10-8-14-20(26-19-12-6-5-7-13-19)16-18(25-17)11-9-15-24-21(23)22(2,3)4/h5-7,12-14,17-18H,8-11,15-16H2,1-4H3/b20-14+/t17-,18+/m1/s1
InChIKeyBWGUHTJJCRBYMQ-JXOOJWAFSA-N
MW376.56 g/mol
LogP5.99
Rot. Bonds6

About 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate

3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate (PubChem CID 134848934) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate
PubChem CID134848934
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate
SMILESC[C@@H]1CC/C=C(/Sc2ccccc2)C[C@H](CCCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H32O3S/c1-17-10-8-14-20(26-19-12-6-5-7-13-19)16-18(25-17)11-9-15-24-21(23)22(2,3)4/h5-7,12-14,17-18H,8-11,15-16H2,1-4H3/b20-14+/t17-,18+/m1/s1
InChIKeyBWGUHTJJCRBYMQ-JXOOJWAFSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, dodecyl ester
CID 531632
(Phenylthio)acetic acid, hexyl ester
CID 531627
(Phenylthio)acetic acid, tridecyl ester
CID 531633
(Phenylthio)acetic acid, tetradecyl ester
CID 531634
(Phenylthio)acetic acid, pentadecyl ester
CID 531635
(Phenylthio)acetic acid, hexadecyl ester
CID 531636
(Phenylthio) acetic acid, octadecyl ester
CID 531637
(Phenylthio)acetic acid, 4-hexadecyl ester
CID 531734
(Phenylthio)acetic acid, heptadecyl ester
CID 531735
Propan-2-yl 2-methyl-3-phenylsulfanylpropanoate
CID 22706717
2-Phenylsulfanylethyl 2,2-dimethylpropanoate
CID 70376764

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate (CID 134848934) is 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate is C[C@@H]1CC/C=C(/Sc2ccccc2)C[C@H](CCCOC(=O)C(C)(C)C)O1.
What is the InChIKey of 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is BWGUHTJJCRBYMQ-JXOOJWAFSA-N. The full InChI is InChI=1S/C22H32O3S/c1-17-10-8-14-20(26-19-12-6-5-7-13-19)16-18(25-17)11-9-15-24-21(23)22(2,3)4/h5-7,12-14,17-18H,8-11,15-16H2,1-4H3/b20-14+/t17-,18+/m1/s1.
What are the key properties of 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate?
3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 376.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5E,8S)-2-methyl-6-phenylsulfanyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).