[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

C24H34O8 — CID 72777805

IUPAC[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C1CCCC21CO1
InChIInChI=1S/C24H34O8/c1-14-8-20(32-16(3)26)24(13-30-15(2)25)19(6-5-7-23(24)12-31-23)22(14,4)10-18(27)17-9-21(28)29-11-17/h9,14,18-20,27H,5-8,10-13H2,1-4H3
InChIKeyDSTKFVXVQRVYIH-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.32
Rot. Bonds6

About [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (PubChem CID 72777805) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID72777805
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C1CCCC21CO1
InChIInChI=1S/C24H34O8/c1-14-8-20(32-16(3)26)24(13-30-15(2)25)19(6-5-7-23(24)12-31-23)22(14,4)10-18(27)17-9-21(28)29-11-17/h9,14,18-20,27H,5-8,10-13H2,1-4H3
InChIKeyDSTKFVXVQRVYIH-UHFFFAOYSA-N
XLogP2.32
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162900526
[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 177378206
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-(2-methylpropanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylpropanoate
CID 163078154
[(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
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
CID 14314156
[2-[4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-(2-methylbut-2-enoyloxy)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate
CID 72730332
[(4R,4aR,5R,6R,7S,8aR)-5-acetyloxy-8-[2-(furan-2-yl)-2-hydroxyethyl]-6-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11091620
[(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
[(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
[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate
CID 101427645
[8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
CID 5251264
(6aR,7S,8R,10aS)-7-[(2R)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162906744

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The IUPAC name of [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (CID 72777805) is [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-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 [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The canonical SMILES for [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is CC(=O)OCC12C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C1CCCC21CO1.
What is the InChIKey of [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The InChIKey is DSTKFVXVQRVYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-14-8-20(32-16(3)26)24(13-30-15(2)25)19(6-5-7-23(24)12-31-23)22(14,4)10-18(27)17-9-21(28)29-11-17/h9,14,18-20,27H,5-8,10-13H2,1-4H3.
What are the key properties of [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate has a molecular weight of 450.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is sourced from PubChem (CID 72777805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).