methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

C24H30O7 — CID 74717049

IUPACmethyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC(C)C(=O)OC
InChIInChI=1S/C24H30O7/c1-4-5-16-10-17-21(12-20(16)31-14(2)24(26)27-3)30-13-18(23(17)25)15-6-7-19-22(11-15)29-9-8-28-19/h6-7,11,13-14,16-17,20-21H,4-5,8-10,12H2,1-3H3
InChIKeyOYRUVPXNWAMDRF-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (PubChem CID 74717049) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
PubChem CID74717049
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Namemethyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC(C)C(=O)OC
InChIInChI=1S/C24H30O7/c1-4-5-16-10-17-21(12-20(16)31-14(2)24(26)27-3)30-13-18(23(17)25)15-6-7-19-22(11-15)29-9-8-28-19/h6-7,11,13-14,16-17,20-21H,4-5,8-10,12H2,1-3H3
InChIKeyOYRUVPXNWAMDRF-UHFFFAOYSA-N
XLogP3.54
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (CID 74717049) is methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is CCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC(C)C(=O)OC.
What is the InChIKey of methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The InChIKey is OYRUVPXNWAMDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7/c1-4-5-16-10-17-21(12-20(16)31-14(2)24(26)27-3)30-13-18(23(17)25)15-6-7-19-22(11-15)29-9-8-28-19/h6-7,11,13-14,16-17,20-21H,4-5,8-10,12H2,1-3H3.
What are the key properties of methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate has a molecular weight of 430.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is sourced from PubChem (CID 74717049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).