[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate

C24H34O7 — CID 162973082

IUPAC[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
SMILESCC(=O)OCC1C2C(OC(C)=O)CC(C)C(C)(CCC3=CC(=O)OC3)C2CCC12CO2
InChIInChI=1S/C24H34O7/c1-14-9-20(31-16(3)26)22-18(23(14,4)7-5-17-10-21(27)29-11-17)6-8-24(13-30-24)19(22)12-28-15(2)25/h10,14,18-20,22H,5-9,11-13H2,1-4H3
InChIKeyVDUBTHRPHOEQKW-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.20
Rot. Bonds6

About [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate

[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate (PubChem CID 162973082) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
PubChem CID162973082
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
SMILESCC(=O)OCC1C2C(OC(C)=O)CC(C)C(C)(CCC3=CC(=O)OC3)C2CCC12CO2
InChIInChI=1S/C24H34O7/c1-14-9-20(31-16(3)26)22-18(23(14,4)7-5-17-10-21(27)29-11-17)6-8-24(13-30-24)19(22)12-28-15(2)25/h10,14,18-20,22H,5-9,11-13H2,1-4H3
InChIKeyVDUBTHRPHOEQKW-UHFFFAOYSA-N
XLogP3.20
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
[4,5-dihydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162935093
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
[(1R,3R,4R,4aS,8S,8aS)-8-cyclopentyl-4-hydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162833744
[(1R,3R,4R,4aR,5R,7S,8S,8aS)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
CID 162969927
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 6324933
[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162832687
[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
[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate
CID 10812738
methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate
CID 162986215
[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701
3-[2-[(1aR,2R,3aR,4S,5R,7aR,7bS)-2-hydroxy-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]ethyl]-2H-furan-5-one
CID 162916074

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate?
The IUPAC name of [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate (CID 162973082) is [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate.
What is the SMILES notation for [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate?
The canonical SMILES for [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate is CC(=O)OCC1C2C(OC(C)=O)CC(C)C(C)(CCC3=CC(=O)OC3)C2CCC12CO2.
What is the InChIKey of [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate?
The InChIKey is VDUBTHRPHOEQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-14-9-20(31-16(3)26)22-18(23(14,4)7-5-17-10-21(27)29-11-17)6-8-24(13-30-24)19(22)12-28-15(2)25/h10,14,18-20,22H,5-9,11-13H2,1-4H3.
What are the key properties of [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate?
[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate has a molecular weight of 434.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate is sourced from PubChem (CID 162973082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).