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

C25H26O7 — CID 78224070

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
SMILESCCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC(=O)c1ccco1
InChIInChI=1S/C25H26O7/c1-2-4-16-11-17-22(13-21(16)32-25(27)20-5-3-8-28-20)31-14-18(24(17)26)15-6-7-19-23(12-15)30-10-9-29-19/h3,5-8,12,14,16-17,21-22H,2,4,9-11,13H2,1H3
InChIKeyVUNYJCLRVXHAIK-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.41
Rot. Bonds5

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

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate (PubChem CID 78224070) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
PubChem CID78224070
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
SMILESCCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC(=O)c1ccco1
InChIInChI=1S/C25H26O7/c1-2-4-16-11-17-22(13-21(16)32-25(27)20-5-3-8-28-20)31-14-18(24(17)26)15-6-7-19-23(12-15)30-10-9-29-19/h3,5-8,12,14,16-17,21-22H,2,4,9-11,13H2,1H3
InChIKeyVUNYJCLRVXHAIK-UHFFFAOYSA-N
XLogP4.41
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate (CID 78224070) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate is CCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC(=O)c1ccco1.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
The InChIKey is VUNYJCLRVXHAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-2-4-16-11-17-22(13-21(16)32-25(27)20-5-3-8-28-20)31-14-18(24(17)26)15-6-7-19-23(12-15)30-10-9-29-19/h3,5-8,12,14,16-17,21-22H,2,4,9-11,13H2,1H3.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 78224070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).