[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate

C24H30O8 — CID 14396805

IUPAC[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@]23[C@H](CCC[C@@H]12)[C@@]1(C[C@@H](c2ccoc2)OC1=O)[C@H](C)C[C@H]3OC(C)=O
InChIInChI=1S/C24H30O8/c1-13-9-20(30-14(2)25)24-12-29-21(31-15(3)26)17(24)5-4-6-19(24)23(13)10-18(32-22(23)27)16-7-8-28-11-16/h7-8,11,13,17-21H,4-6,9-10,12H2,1-3H3/t13-,17+,18+,19-,20-,21+,23-,24+/m1/s1
InChIKeyUPIGMSCHLUFHCB-YDFCLYLJSA-N
MW446.50 g/mol
LogP3.55
Rot. Bonds3

About [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate

[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate (PubChem CID 14396805) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
PubChem CID14396805
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@]23[C@H](CCC[C@@H]12)[C@@]1(C[C@@H](c2ccoc2)OC1=O)[C@H](C)C[C@H]3OC(C)=O
InChIInChI=1S/C24H30O8/c1-13-9-20(30-14(2)25)24-12-29-21(31-15(3)26)17(24)5-4-6-19(24)23(13)10-18(32-22(23)27)16-7-8-28-11-16/h7-8,11,13,17-21H,4-6,9-10,12H2,1-3H3/t13-,17+,18+,19-,20-,21+,23-,24+/m1/s1
InChIKeyUPIGMSCHLUFHCB-YDFCLYLJSA-N
XLogP3.55
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate with MolForge

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Related Compounds

[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
CID 11145571
CID 11145571
[(1R,3S,4S,4aS,5'R,8aS)-5'-(furan-3-yl)-8,8a-bis(hydroxymethyl)-3-methyl-2'-oxospiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-1-yl] acetate
CID 162809187
CID 85209523
CID 85209523
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
[(1R,3R,4R,4aS)-5'-(furan-3-yl)-8-(hydroxymethyl)-3-methyl-2'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-1-yl] acetate
CID 23928128
(1S,4R,5'R,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2',3-dione
CID 162992215
(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
CID 162960872
CID 162960872
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
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

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
The IUPAC name of [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate (CID 14396805) is [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate.
What is the SMILES notation for [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
The canonical SMILES for [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate is CC(=O)O[C@@H]1OC[C@@]23[C@H](CCC[C@@H]12)[C@@]1(C[C@@H](c2ccoc2)OC1=O)[C@H](C)C[C@H]3OC(C)=O.
What is the InChIKey of [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
The InChIKey is UPIGMSCHLUFHCB-YDFCLYLJSA-N. The full InChI is InChI=1S/C24H30O8/c1-13-9-20(30-14(2)25)24-12-29-21(31-15(3)26)17(24)5-4-6-19(24)23(13)10-18(32-22(23)27)16-7-8-28-11-16/h7-8,11,13,17-21H,4-6,9-10,12H2,1-3H3/t13-,17+,18+,19-,20-,21+,23-,24+/m1/s1.
What are the key properties of [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate has a molecular weight of 446.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate is sourced from PubChem (CID 14396805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).