[(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

C22H22O8 — CID 59052872

IUPAC[(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
SMILESCC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CCC2O[C@@]14C(=O)O[C@@H](c1ccoc1)C[C@]4(C)C23
InChIInChI=1S/C22H22O8/c1-11(23)28-16-8-21-10-27-18(24)13(21)3-4-14-17(21)20(2)7-15(12-5-6-26-9-12)29-19(25)22(16,20)30-14/h3,5-6,9,14-17H,4,7-8,10H2,1-2H3/t14?,15-,16-,17?,20-,21-,22-/m1/s1
InChIKeySLBOOGLVNFJFOD-BEWQYOHASA-N
MW414.41 g/mol
LogP2.24
Rot. Bonds2

About [(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

[(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 (PubChem CID 59052872) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59052872
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CCC2O[C@@]14C(=O)O[C@@H](c1ccoc1)C[C@]4(C)C23
InChIInChI=1S/C22H22O8/c1-11(23)28-16-8-21-10-27-18(24)13(21)3-4-14-17(21)20(2)7-15(12-5-6-26-9-12)29-19(25)22(16,20)30-14/h3,5-6,9,14-17H,4,7-8,10H2,1-2H3/t14?,15-,16-,17?,20-,21-,22-/m1/s1
InChIKeySLBOOGLVNFJFOD-BEWQYOHASA-N
XLogP2.24
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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
(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
[(1R,2R,4aR,5R,5'R,6S,8aS)-5'-(furan-3-yl)-1,4a,6-trihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] acetate
CID 162865620
[(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
(5'S,6aS,7S,8S,10R,10aR)-5'-(furan-3-yl)-8,10-dihydroxy-8-methylspiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 12011159
(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
methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 10950875
[(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
dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 51692856
CID 11145571
CID 11145571
[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 162952807
(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
CID 162915943

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CCC2O[C@@]14C(=O)O[C@@H](c1ccoc1)C[C@]4(C)C23.
What is the InChIKey of [(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?
The InChIKey is SLBOOGLVNFJFOD-BEWQYOHASA-N. The full InChI is InChI=1S/C22H22O8/c1-11(23)28-16-8-21-10-27-18(24)13(21)3-4-14-17(21)20(2)7-15(12-5-6-26-9-12)29-19(25)22(16,20)30-14/h3,5-6,9,14-17H,4,7-8,10H2,1-2H3/t14?,15-,16-,17?,20-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 414.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).