4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one

C17H22O5S2 — CID 71390019

IUPAC4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one
SMILESCOc1cc(C2(C3COC(=O)C3)SCCCS2)cc(OC)c1OC
InChIInChI=1S/C17H22O5S2/c1-19-13-7-11(8-14(20-2)16(13)21-3)17(23-5-4-6-24-17)12-9-15(18)22-10-12/h7-8,12H,4-6,9-10H2,1-3H3
InChIKeyIHPNFXLKBTUTQZ-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.30
Rot. Bonds5

About 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one

4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one (PubChem CID 71390019) has the molecular formula C17H22O5S2 and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one.

Molecular Properties

Compound Name4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one
PubChem CID71390019
Molecular FormulaC17H22O5S2
Molecular Weight370.49 g/mol
Exact Mass370.09
IUPAC Name4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one
SMILESCOc1cc(C2(C3COC(=O)C3)SCCCS2)cc(OC)c1OC
InChIInChI=1S/C17H22O5S2/c1-19-13-7-11(8-14(20-2)16(13)21-3)17(23-5-4-6-24-17)12-9-15(18)22-10-12/h7-8,12H,4-6,9-10H2,1-3H3
InChIKeyIHPNFXLKBTUTQZ-UHFFFAOYSA-N
XLogP3.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one?
The IUPAC name of 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one (CID 71390019) is 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one.
What is the SMILES notation for 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one?
The canonical SMILES for 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one is COc1cc(C2(C3COC(=O)C3)SCCCS2)cc(OC)c1OC.
What is the InChIKey of 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one?
The InChIKey is IHPNFXLKBTUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S2/c1-19-13-7-11(8-14(20-2)16(13)21-3)17(23-5-4-6-24-17)12-9-15(18)22-10-12/h7-8,12H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one?
4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one has a molecular weight of 370.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one is sourced from PubChem (CID 71390019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).