[(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

C34H50O13 — CID 10675919

IUPAC[(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
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](O)C[C@]3(CO3)[C@]12COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O
InChIInChI=1S/C34H50O13/c1-18-9-27(46-22(5)36)34(17-42-28(38)11-20(3)45-30(40)12-21(4)44-29(39)10-19(2)35)25(14-24(37)15-33(34)16-43-33)32(18,6)26-13-23-7-8-41-31(23)47-26/h7-8,18-21,23-27,31,35,37H,9-17H2,1-6H3/t18-,19+,20+,21+,23-,24-,25-,26+,27+,31+,32+,33+,34+/m1/s1
InChIKeyJWDRSFRYICOIEM-UXPCWUPVSA-N
MW666.76 g/mol
LogP2.72
Rot. Bonds12

About [(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

[(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 (PubChem CID 10675919) has the molecular formula C34H50O13 and a molecular weight of 666.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10675919
Molecular FormulaC34H50O13
Molecular Weight666.76 g/mol
Exact Mass666.33
IUPAC Name[(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
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](O)C[C@]3(CO3)[C@]12COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O
InChIInChI=1S/C34H50O13/c1-18-9-27(46-22(5)36)34(17-42-28(38)11-20(3)45-30(40)12-21(4)44-29(39)10-19(2)35)25(14-24(37)15-33(34)16-43-33)32(18,6)26-13-23-7-8-41-31(23)47-26/h7-8,18-21,23-27,31,35,37H,9-17H2,1-6H3/t18-,19+,20+,21+,23-,24-,25-,26+,27+,31+,32+,33+,34+/m1/s1
InChIKeyJWDRSFRYICOIEM-UXPCWUPVSA-N
XLogP2.72
TPSA176.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2S)-4-[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-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 10556509
[(2S)-4-[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,5R,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-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 101350402
[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
[(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
[(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
[(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
[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
[(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
[(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,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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](O)C[C@]3(CO3)[C@]12COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O.
What is the InChIKey of [(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?
The InChIKey is JWDRSFRYICOIEM-UXPCWUPVSA-N. The full InChI is InChI=1S/C34H50O13/c1-18-9-27(46-22(5)36)34(17-42-28(38)11-20(3)45-30(40)12-21(4)44-29(39)10-19(2)35)25(14-24(37)15-33(34)16-43-33)32(18,6)26-13-23-7-8-41-31(23)47-26/h7-8,18-21,23-27,31,35,37H,9-17H2,1-6H3/t18-,19+,20+,21+,23-,24-,25-,26+,27+,31+,32+,33+,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 666.76 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10675919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).