[(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate

C26H36O9 — CID 162844647

IUPAC[(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@H]3O[C@@H](OC(=O)C(C)C)[C@@]12[C@@]1(CO1)[C@H]3O
InChIInChI=1S/C26H36O9/c1-12(2)21(29)35-23-26-17(10-16(33-23)20(28)25(26)11-31-25)24(5,13(3)8-19(26)32-14(4)27)18-9-15-6-7-30-22(15)34-18/h6-7,12-13,15-20,22-23,28H,8-11H2,1-5H3/t13-,15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+/m1/s1
InChIKeyOOIMZXQJSUZQQN-JXUSUOPJSA-N
MW492.57 g/mol
LogP2.30
Rot. Bonds4

About [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate

[(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate (PubChem CID 162844647) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate
PubChem CID162844647
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@H]3O[C@@H](OC(=O)C(C)C)[C@@]12[C@@]1(CO1)[C@H]3O
InChIInChI=1S/C26H36O9/c1-12(2)21(29)35-23-26-17(10-16(33-23)20(28)25(26)11-31-25)24(5,13(3)8-19(26)32-14(4)27)18-9-15-6-7-30-22(15)34-18/h6-7,12-13,15-20,22-23,28H,8-11H2,1-5H3/t13-,15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+/m1/s1
InChIKeyOOIMZXQJSUZQQN-JXUSUOPJSA-N
XLogP2.30
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate with MolForge

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Related Compounds

[5-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
CID 14757821
[5-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-10-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
CID 75069279
[(1S,2S,4R,5S,6R,8S,10S,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
CID 162936315
[(1R,2S,4R,5S,6R,8S,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
CID 22836848
[(1R,2S,4R,5R,6S,8S,10R,12R)-5-[(3aS,5S,6aR)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-12,2'-oxirane]-2-yl] acetate
CID 154730597
[(4R,4aS,5R,7S,8S,8aR)-8-[(3aS,5R,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 124901633
[(2S)-4-[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3S)-3-hydroxybutanoate
CID 10675919
[(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
CID 70697896
[4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate
CID 85164955
[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
CID 163188355
(1S,3R,4S,4aR,7S,8R,8aR)-4-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8a-(hydroxymethyl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1,7-diol
CID 139072714
[(1R,2S,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
CID 162874331

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate (CID 162844647) is [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate is CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@H]3O[C@@H](OC(=O)C(C)C)[C@@]12[C@@]1(CO1)[C@H]3O.
What is the InChIKey of [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate?
The InChIKey is OOIMZXQJSUZQQN-JXUSUOPJSA-N. The full InChI is InChI=1S/C26H36O9/c1-12(2)21(29)35-23-26-17(10-16(33-23)20(28)25(26)11-31-25)24(5,13(3)8-19(26)32-14(4)27)18-9-15-6-7-30-22(15)34-18/h6-7,12-13,15-20,22-23,28H,8-11H2,1-5H3/t13-,15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+/m1/s1.
What are the key properties of [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate?
[(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate has a molecular weight of 492.57 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S,6R,8R,10S,11R,12S)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate is sourced from PubChem (CID 162844647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).