5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione

C20H22O7 — CID 13120896

IUPAC5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
SMILESCC1C(O)CC23COC(=O)C2(O)C=CCC3C12CC(c1ccoc1)OC2=O
InChIInChI=1S/C20H22O7/c1-11-13(21)7-18-10-26-17(23)20(18,24)5-2-3-15(18)19(11)8-14(27-16(19)22)12-4-6-25-9-12/h2,4-6,9,11,13-15,21,24H,3,7-8,10H2,1H3
InChIKeyRUEXLEBYEMHZKY-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.51
Rot. Bonds1

About 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione

5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione (PubChem CID 13120896) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione.

Molecular Properties

Compound Name5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
PubChem CID13120896
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
SMILESCC1C(O)CC23COC(=O)C2(O)C=CCC3C12CC(c1ccoc1)OC2=O
InChIInChI=1S/C20H22O7/c1-11-13(21)7-18-10-26-17(23)20(18,24)5-2-3-15(18)19(11)8-14(27-16(19)22)12-4-6-25-9-12/h2,4-6,9,11,13-15,21,24H,3,7-8,10H2,1H3
InChIKeyRUEXLEBYEMHZKY-UHFFFAOYSA-N
XLogP1.51
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione with MolForge

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Related Compounds

(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 162846544
(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 636452
(3aS,5'S,6aS,7R,8S,10S,10aR)-5'-(furan-2-yl)-3a,10-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 163044116
5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 5259856
(2R,3S,4R,4aS,5'S,8S,8aS)-8-(chloromethyl)-5'-(furan-3-yl)-2,8-dihydroxy-8a-(hydroxymethyl)-3-methylspiro[3,4a,5,6-tetrahydro-2H-naphthalene-4,3'-oxolane]-1,2',7-trione
CID 163029132
(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
CID 162955576
[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate
CID 162937875
5'-(furan-3-yl)-1-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
CID 156602876
5'-(furan-3-yl)-2-hydroxy-11-(hydroxymethyl)-4-methylspiro[9-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,3'-oxolane]-2'-one
CID 163095198
(2aR,4S,5'S,5aS,6S,7S,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one
CID 163021247
CID 162960872
CID 162960872
(5'S,6aS,7R,8R,10R,10aR)-10-acetyl-5'-(furan-3-yl)-8-methylspiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 101262485

Frequently Asked Questions

What is the IUPAC name of 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
The IUPAC name of 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione (CID 13120896) is 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione.
What is the SMILES notation for 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
The canonical SMILES for 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione is CC1C(O)CC23COC(=O)C2(O)C=CCC3C12CC(c1ccoc1)OC2=O.
What is the InChIKey of 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
The InChIKey is RUEXLEBYEMHZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-11-13(21)7-18-10-26-17(23)20(18,24)5-2-3-15(18)19(11)8-14(27-16(19)22)12-4-6-25-9-12/h2,4-6,9,11,13-15,21,24H,3,7-8,10H2,1H3.
What are the key properties of 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione has a molecular weight of 374.39 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione is sourced from PubChem (CID 13120896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).