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

C24H36O10 — CID 168680089

IUPAC[(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3C[C@H]4CCO[C@H]4O3)[C@H]1[C@H](O)[C@@H](O)C(O)C21CO1
InChIInChI=1S/C24H36O10/c1-11-7-16(33-13(3)26)23(9-31-12(2)25)19(17(27)18(28)20(29)24(23)10-32-24)22(11,4)15-8-14-5-6-30-21(14)34-15/h11,14-21,27-29H,5-10H2,1-4H3/t11-,14-,15?,16+,17-,18-,19-,20?,21+,22-,23-,24?/m1/s1
InChIKeyPEGZXMCXQKOLQM-IPPYCWPQSA-N
MW484.54 g/mol
LogP0.15
Rot. Bonds4

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

[(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (PubChem CID 168680089) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID168680089
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name[(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3C[C@H]4CCO[C@H]4O3)[C@H]1[C@H](O)[C@@H](O)C(O)C21CO1
InChIInChI=1S/C24H36O10/c1-11-7-16(33-13(3)26)23(9-31-12(2)25)19(17(27)18(28)20(29)24(23)10-32-24)22(11,4)15-8-14-5-6-30-21(14)34-15/h11,14-21,27-29H,5-10H2,1-4H3/t11-,14-,15?,16+,17-,18-,19-,20?,21+,22-,23-,24?/m1/s1
InChIKeyPEGZXMCXQKOLQM-IPPYCWPQSA-N
XLogP0.15
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-4a-(acetyloxymethyl)-3-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate
CID 53462598
[(1S,2S,3R,4aR,5R,6S,8S,8aR)-5-[(3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[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] propanoate
CID 162898985
[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162844614
[(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
[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
[(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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-methylbutanoate
CID 53355684
[(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
[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
[(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
[(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
[(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate
CID 54753428
[(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 125113886

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The IUPAC name of [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (CID 168680089) is [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3C[C@H]4CCO[C@H]4O3)[C@H]1[C@H](O)[C@@H](O)C(O)C21CO1.
What is the InChIKey of [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The InChIKey is PEGZXMCXQKOLQM-IPPYCWPQSA-N. The full InChI is InChI=1S/C24H36O10/c1-11-7-16(33-13(3)26)23(9-31-12(2)25)19(17(27)18(28)20(29)24(23)10-32-24)22(11,4)15-8-14-5-6-30-21(14)34-15/h11,14-21,27-29H,5-10H2,1-4H3/t11-,14-,15?,16+,17-,18-,19-,20?,21+,22-,23-,24?/m1/s1.
What are the key properties of [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
[(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate has a molecular weight of 484.54 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is sourced from PubChem (CID 168680089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).