3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate

C20H28O5S2 — CID 11384390

IUPAC3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate
SMILESCOc1cc(CC2(CCCOC(C)=O)SCCCS2)c(C=O)c(OC)c1C
InChIInChI=1S/C20H28O5S2/c1-14-18(23-3)11-16(17(13-21)19(14)24-4)12-20(26-9-6-10-27-20)7-5-8-25-15(2)22/h11,13H,5-10,12H2,1-4H3
InChIKeyULOVTLNOFYQQFM-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.28
Rot. Bonds9

About 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate

3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate (PubChem CID 11384390) has the molecular formula C20H28O5S2 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate
PubChem CID11384390
Molecular FormulaC20H28O5S2
Molecular Weight412.57 g/mol
Exact Mass412.14
IUPAC Name3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate
SMILESCOc1cc(CC2(CCCOC(C)=O)SCCCS2)c(C=O)c(OC)c1C
InChIInChI=1S/C20H28O5S2/c1-14-18(23-3)11-16(17(13-21)19(14)24-4)12-20(26-9-6-10-27-20)7-5-8-25-15(2)22/h11,13H,5-10,12H2,1-4H3
InChIKeyULOVTLNOFYQQFM-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate
CID 166929000
1-[(2,5-dimethoxy-3,4-dimethylphenyl)methyl]-3-methylurea
CID 115169191
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003
2-(N-acetyl-3-acetyloxy-5-methoxy-2,4-dimethylanilino)ethyl acetate
CID 101318888
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
6-bromo-2-methoxy-3-methyl-4-propan-2-yloxybenzaldehyde
CID 11266173
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240
1-[(3-bromo-2,5-dimethoxy-4-methylphenyl)methyl]cyclopropan-1-ol
CID 117485084
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 135563708
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
[2-(2-acetyloxy-4,6-dimethoxy-3-methylphenyl)-2-oxoethyl] acetate
CID 10662709

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate?
The IUPAC name of 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate (CID 11384390) is 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate.
What is the SMILES notation for 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate?
The canonical SMILES for 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate is COc1cc(CC2(CCCOC(C)=O)SCCCS2)c(C=O)c(OC)c1C.
What is the InChIKey of 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate?
The InChIKey is ULOVTLNOFYQQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5S2/c1-14-18(23-3)11-16(17(13-21)19(14)24-4)12-20(26-9-6-10-27-20)7-5-8-25-15(2)22/h11,13H,5-10,12H2,1-4H3.
What are the key properties of 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate?
3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate has a molecular weight of 412.57 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate is sourced from PubChem (CID 11384390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).