(2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene

C19H28OS — CID 102177927

IUPAC(2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene
SMILESCCCCCC[C@H]1C=C(C)[C@H](COCc2ccccc2)S1
InChIInChI=1S/C19H28OS/c1-3-4-5-9-12-18-13-16(2)19(21-18)15-20-14-17-10-7-6-8-11-17/h6-8,10-11,13,18-19H,3-5,9,12,14-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyAMOHXMZJTNYAFL-OALUTQOASA-N
MW304.50 g/mol
LogP5.60
Rot. Bonds9

About (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene

(2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene (PubChem CID 102177927) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene.

Molecular Properties

Compound Name(2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene
PubChem CID102177927
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name(2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene
SMILESCCCCCC[C@H]1C=C(C)[C@H](COCc2ccccc2)S1
InChIInChI=1S/C19H28OS/c1-3-4-5-9-12-18-13-16(2)19(21-18)15-20-14-17-10-7-6-8-11-17/h6-8,10-11,13,18-19H,3-5,9,12,14-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyAMOHXMZJTNYAFL-OALUTQOASA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene?
The IUPAC name of (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene (CID 102177927) is (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene.
What is the SMILES notation for (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene?
The canonical SMILES for (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene is CCCCCC[C@H]1C=C(C)[C@H](COCc2ccccc2)S1.
What is the InChIKey of (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene?
The InChIKey is AMOHXMZJTNYAFL-OALUTQOASA-N. The full InChI is InChI=1S/C19H28OS/c1-3-4-5-9-12-18-13-16(2)19(21-18)15-20-14-17-10-7-6-8-11-17/h6-8,10-11,13,18-19H,3-5,9,12,14-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene?
(2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene has a molecular weight of 304.50 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-hexyl-3-methyl-2-(phenylmethoxymethyl)-2,5-dihydrothiophene is sourced from PubChem (CID 102177927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).