[(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

C24H32O8 — CID 154730597

IUPAC[(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
SMILESCC(=O)O[C@H]1O[C@H]2C[C@H]3[C@](C)([C@@H]4C[C@H]5C=CO[C@@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13C[C@@]21CO1
InChIInChI=1S/C24H32O8/c1-12-7-19(29-13(2)25)24-10-23(11-28-23)18(32-21(24)30-14(3)26)9-16(24)22(12,4)17-8-15-5-6-27-20(15)31-17/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16+,17+,18+,19+,20-,21+,22-,23-,24-/m1/s1
InChIKeyWTYIIHXJPVYTFC-CXWWLVPMSA-N
MW448.51 g/mol
LogP2.69
Rot. Bonds3

About [(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

[(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 (PubChem CID 154730597) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154730597
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(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
SMILESCC(=O)O[C@H]1O[C@H]2C[C@H]3[C@](C)([C@@H]4C[C@H]5C=CO[C@@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13C[C@@]21CO1
InChIInChI=1S/C24H32O8/c1-12-7-19(29-13(2)25)24-10-23(11-28-23)18(32-21(24)30-14(3)26)9-16(24)22(12,4)17-8-15-5-6-27-20(15)31-17/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16+,17+,18+,19+,20-,21+,22-,23-,24-/m1/s1
InChIKeyWTYIIHXJPVYTFC-CXWWLVPMSA-N
XLogP2.69
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
[(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
[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
[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
[(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
(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
[3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 162890163
[(4R,4aR,5R,7R,8S,8aR)-8-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 162953135

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)[C@H](C)C[C@H](OC(C)=O)[C@]13C[C@@]21CO1.
What is the InChIKey of [(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?
The InChIKey is WTYIIHXJPVYTFC-CXWWLVPMSA-N. The full InChI is InChI=1S/C24H32O8/c1-12-7-19(29-13(2)25)24-10-23(11-28-23)18(32-21(24)30-14(3)26)9-16(24)22(12,4)17-8-15-5-6-27-20(15)31-17/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16+,17+,18+,19+,20-,21+,22-,23-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154730597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).