3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione

C25H30O4 — CID 72528393

IUPAC3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
SMILESCCCC=C1OC(=O)C2=C1CCC1C2C2(OC(=O)C3=C2CCC=C3)C1(C)CCC
InChIInChI=1S/C25H30O4/c1-4-6-11-19-16-12-13-18-21(20(16)23(27)28-19)25(24(18,3)14-5-2)17-10-8-7-9-15(17)22(26)29-25/h7,9,11,18,21H,4-6,8,10,12-14H2,1-3H3
InChIKeyGDVNIRIDNYBMQI-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.31
Rot. Bonds4

About 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione

3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione (PubChem CID 72528393) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione.

Molecular Properties

Compound Name3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
PubChem CID72528393
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
SMILESCCCC=C1OC(=O)C2=C1CCC1C2C2(OC(=O)C3=C2CCC=C3)C1(C)CCC
InChIInChI=1S/C25H30O4/c1-4-6-11-19-16-12-13-18-21(20(16)23(27)28-19)25(24(18,3)14-5-2)17-10-8-7-9-15(17)22(26)29-25/h7,9,11,18,21H,4-6,8,10,12-14H2,1-3H3
InChIKeyGDVNIRIDNYBMQI-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione with MolForge

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Related Compounds

Riligustilide
CID 6442656
CID 134153301
CID 134153301
Angelicide
CID 5316848
(6Z,16E)-6,16-di(butylidene)-5,17-dioxapentacyclo(9.4.3.01,11.02,10.03,7)octadeca-3(7),12-diene-4,18-dione
CID 13965090
(1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione
CID 163073901
Tokinolide A
CID 163073899
3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione
CID 73409814
(3S,3'E,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione
CID 129317339
CID 139048827
CID 139048827
(3R,3'Z,5'aS,6'R,7'aR)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione
CID 133568458
(3S,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione
CID 181973
(6Z,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione
CID 13965091

Frequently Asked Questions

What is the IUPAC name of 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
The IUPAC name of 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione (CID 72528393) is 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione.
What is the SMILES notation for 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
The canonical SMILES for 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione is CCCC=C1OC(=O)C2=C1CCC1C2C2(OC(=O)C3=C2CCC=C3)C1(C)CCC.
What is the InChIKey of 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
The InChIKey is GDVNIRIDNYBMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-4-6-11-19-16-12-13-18-21(20(16)23(27)28-19)25(24(18,3)14-5-2)17-10-8-7-9-15(17)22(26)29-25/h7,9,11,18,21H,4-6,8,10,12-14H2,1-3H3.
What are the key properties of 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione has a molecular weight of 394.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione is sourced from PubChem (CID 72528393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).