5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

C23H28O7 — CID 123376598

IUPAC5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESC=C(C=C(OC)C(OC)=C(C)OC)C1C2=C(CC3OCOC3=C2)CC2COC(=O)C21
InChIInChI=1S/C23H28O7/c1-12(6-19(26-4)22(27-5)13(2)25-3)20-16-9-18-17(29-11-30-18)8-14(16)7-15-10-28-23(24)21(15)20/h6,9,15,17,20-21H,1,7-8,10-11H2,2-5H3
InChIKeyBNHLEWHVUHLJIF-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.36
Rot. Bonds6

About 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (PubChem CID 123376598) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID123376598
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESC=C(C=C(OC)C(OC)=C(C)OC)C1C2=C(CC3OCOC3=C2)CC2COC(=O)C21
InChIInChI=1S/C23H28O7/c1-12(6-19(26-4)22(27-5)13(2)25-3)20-16-9-18-17(29-11-30-18)8-14(16)7-15-10-28-23(24)21(15)20/h6,9,15,17,20-21H,1,7-8,10-11H2,2-5H3
InChIKeyBNHLEWHVUHLJIF-UHFFFAOYSA-N
XLogP3.36
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one with MolForge

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Related Compounds

(3S,3aR,4R,4aS,8aS)-4-(1,3-dioxolan-2-yl)-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10880424
(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 154720439
(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one
CID 59975408
(1'R,3'aR,9'aS)-1',9'-dimethylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59975412
9,9a,10,10a-tetrahydro-8aH-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 69571673
[(4aR,5R,6R,7S)-6-(methoxymethoxy)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
CID 70237381
(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 70859664
1'-Methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 77931880
8,8a,9,9a,10,10a-Hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl propanoate
CID 89813188
9,9a,10,10a-tetrahydro-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 89813215
3-(1,3,3a,4,5,5a-Hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
CID 141065786
3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
CID 141208093

Frequently Asked Questions

What is the IUPAC name of 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The IUPAC name of 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (CID 123376598) is 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.
What is the SMILES notation for 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The canonical SMILES for 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is C=C(C=C(OC)C(OC)=C(C)OC)C1C2=C(CC3OCOC3=C2)CC2COC(=O)C21.
What is the InChIKey of 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The InChIKey is BNHLEWHVUHLJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-12(6-19(26-4)22(27-5)13(2)25-3)20-16-9-18-17(29-11-30-18)8-14(16)7-15-10-28-23(24)21(15)20/h6,9,15,17,20-21H,1,7-8,10-11H2,2-5H3.
What are the key properties of 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one has a molecular weight of 416.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is sourced from PubChem (CID 123376598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).