(4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid

C25H36O8 — CID 162898791

IUPAC(4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)(CCC2=CC(=O)OC2)[C@H]2CCC[C@]3(CO3)[C@]12C(=O)O
InChIInChI=1S/C25H36O8/c1-5-15(2)20(27)33-18-12-23(4,30)22(3,10-8-16-11-19(26)31-13-16)17-7-6-9-24(14-32-24)25(17,18)21(28)29/h11,15,17-18,30H,5-10,12-14H2,1-4H3,(H,28,29)/t15-,17+,18-,22+,23-,24-,25-/m0/s1
InChIKeyHLXRXKZVYFPPMX-DQFVWIRPSA-N
MW464.56 g/mol
LogP3.01
Rot. Bonds7

About (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid

(4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid (PubChem CID 162898791) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid.

Molecular Properties

Compound Name(4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid
PubChem CID162898791
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name(4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)(CCC2=CC(=O)OC2)[C@H]2CCC[C@]3(CO3)[C@]12C(=O)O
InChIInChI=1S/C25H36O8/c1-5-15(2)20(27)33-18-12-23(4,30)22(3,10-8-16-11-19(26)31-13-16)17-7-6-9-24(14-32-24)25(17,18)21(28)29/h11,15,17-18,30H,5-10,12-14H2,1-4H3,(H,28,29)/t15-,17+,18-,22+,23-,24-,25-/m0/s1
InChIKeyHLXRXKZVYFPPMX-DQFVWIRPSA-N
XLogP3.01
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[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
3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232
[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
CID 102247117
[(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
[(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)-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
[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
[(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
[(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
CID 177378225
[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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid?
The IUPAC name of (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid (CID 162898791) is (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid.
What is the SMILES notation for (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid?
The canonical SMILES for (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid is CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)(CCC2=CC(=O)OC2)[C@H]2CCC[C@]3(CO3)[C@]12C(=O)O.
What is the InChIKey of (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid?
The InChIKey is HLXRXKZVYFPPMX-DQFVWIRPSA-N. The full InChI is InChI=1S/C25H36O8/c1-5-15(2)20(27)33-18-12-23(4,30)22(3,10-8-16-11-19(26)31-13-16)17-7-6-9-24(14-32-24)25(17,18)21(28)29/h11,15,17-18,30H,5-10,12-14H2,1-4H3,(H,28,29)/t15-,17+,18-,22+,23-,24-,25-/m0/s1.
What are the key properties of (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid?
(4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5S,7S,8R,8aR)-7-hydroxy-7,8-dimethyl-5-[(2S)-2-methylbutanoyl]oxy-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-carboxylic acid is sourced from PubChem (CID 162898791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).