[(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

C23H30O8 — CID 162874331

IUPAC[(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
SMILESCC(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)CC[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2
InChIInChI=1S/C23H30O8/c1-12(24)28-17-4-6-21(3,18-8-14-5-7-26-19(14)31-18)16-9-15-10-22(11-27-22)23(16,17)20(30-15)29-13(2)25/h5,7,14-20H,4,6,8-11H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+/m1/s1
InChIKeyOGTLMHPRRNRHPI-LMMUITBASA-N
MW434.49 g/mol
LogP2.45
Rot. Bonds3

About [(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

[(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 (PubChem CID 162874331) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162874331
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name[(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
SMILESCC(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)CC[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2
InChIInChI=1S/C23H30O8/c1-12(24)28-17-4-6-21(3,18-8-14-5-7-26-19(14)31-18)16-9-15-10-22(11-27-22)23(16,17)20(30-15)29-13(2)25/h5,7,14-20H,4,6,8-11H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+/m1/s1
InChIKeyOGTLMHPRRNRHPI-LMMUITBASA-N
XLogP2.45
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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
[(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
[(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
[(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
[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
[(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
[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
[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate
CID 11876346
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
[(2R,3S,4aS,6aR,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
CID 162857863

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)CC[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2.
What is the InChIKey of [(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?
The InChIKey is OGTLMHPRRNRHPI-LMMUITBASA-N. The full InChI is InChI=1S/C23H30O8/c1-12(24)28-17-4-6-21(3,18-8-14-5-7-26-19(14)31-18)16-9-15-10-22(11-27-22)23(16,17)20(30-15)29-13(2)25/h5,7,14-20H,4,6,8-11H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 434.49 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162874331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).