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

C22H22O7 — CID 162907354

IUPAC[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)C(=O)C[C@@]13COC(=O)C1=CC=C[C@H]32
InChIInChI=1S/C22H22O7/c1-12-16(24)8-21-11-27-19(25)15(21)4-3-5-18(21)22(12)9-17(14-6-7-26-10-14)29-20(22)28-13(2)23/h3-7,10,12,17-18,20H,8-9,11H2,1-2H3/t12-,17+,18-,20+,21-,22-/m1/s1
InChIKeyAVKKLSULAQTUAJ-VZOPFOAMSA-N
MW398.41 g/mol
LogP2.88
Rot. Bonds2

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

[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate (PubChem CID 162907354) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate.

Molecular Properties

Compound Name[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate
PubChem CID162907354
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)C(=O)C[C@@]13COC(=O)C1=CC=C[C@H]32
InChIInChI=1S/C22H22O7/c1-12-16(24)8-21-11-27-19(25)15(21)4-3-5-18(21)22(12)9-17(14-6-7-26-10-14)29-20(22)28-13(2)23/h3-7,10,12,17-18,20H,8-9,11H2,1-2H3/t12-,17+,18-,20+,21-,22-/m1/s1
InChIKeyAVKKLSULAQTUAJ-VZOPFOAMSA-N
XLogP2.88
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 163043055
CID 163043055
[(1R,2R,4S,11R,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16,18-trioxapentacyclo[9.6.1.01,13.04,8.04,12]octadec-8-en-2-yl] acetate
CID 59052872
CID 100919411
CID 100919411
[(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate
CID 162822505
(1S,4R,7S,9S,11S,12S)-9-(furan-3-yl)-6,8,18-trioxapentacyclo[10.7.0.01,16.04,11.07,11]nonadec-15-ene-5,17-dione
CID 14138932
[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 163093052
CID 163093052
(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
[(2R,2'S,3R,4R,4aS,5'S,7R,8R,8aS)-5'-(furan-3-yl)-2',7,8-trihydroxy-3,8,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2-yl] acetate
CID 163002693
[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate
CID 25228769

Frequently Asked Questions

What is the IUPAC name of [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate?
The IUPAC name of [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate (CID 162907354) is [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate.
What is the SMILES notation for [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate?
The canonical SMILES for [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate is CC(=O)O[C@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)C(=O)C[C@@]13COC(=O)C1=CC=C[C@H]32.
What is the InChIKey of [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate?
The InChIKey is AVKKLSULAQTUAJ-VZOPFOAMSA-N. The full InChI is InChI=1S/C22H22O7/c1-12-16(24)8-21-11-27-19(25)15(21)4-3-5-18(21)22(12)9-17(14-6-7-26-10-14)29-20(22)28-13(2)23/h3-7,10,12,17-18,20H,8-9,11H2,1-2H3/t12-,17+,18-,20+,21-,22-/m1/s1.
What are the key properties of [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate?
[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate has a molecular weight of 398.41 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate is sourced from PubChem (CID 162907354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).