3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

C25H36O3 — CID 22833146

IUPAC3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESC[C@H]1CC[C@@]23C[C@]2(C)CCCC3[C@@]1(C)CCC1=CCC(C2=CC(=O)OC2)OC1
InChIInChI=1S/C25H36O3/c1-17-8-12-25-16-23(25,2)10-4-5-21(25)24(17,3)11-9-18-6-7-20(27-14-18)19-13-22(26)28-15-19/h6,13,17,20-21H,4-5,7-12,14-16H2,1-3H3/t17-,20?,21?,23-,24-,25-/m0/s1
InChIKeyWSXUGLGJEFCWAH-FEJBMKMJSA-N
MW384.56 g/mol
LogP5.60
Rot. Bonds4

About 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (PubChem CID 22833146) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
PubChem CID22833146
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESC[C@H]1CC[C@@]23C[C@]2(C)CCCC3[C@@]1(C)CCC1=CCC(C2=CC(=O)OC2)OC1
InChIInChI=1S/C25H36O3/c1-17-8-12-25-16-23(25,2)10-4-5-21(25)24(17,3)11-9-18-6-7-20(27-14-18)19-13-22(26)28-15-19/h6,13,17,20-21H,4-5,7-12,14-16H2,1-3H3/t17-,20?,21?,23-,24-,25-/m0/s1
InChIKeyWSXUGLGJEFCWAH-FEJBMKMJSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one with MolForge

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Related Compounds

(2R)-3-[(2S)-5-[2-[(1aR,4aS,5R,6R,8aR)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 162865110
(2R)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 23243376
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
(2R)-5-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-(furan-3-yl)-3,6-dihydro-2H-pyran
CID 11280115
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
3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one
CID 163049296
[(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
[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23243383
methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 162999029
(4aS,5S,7R,8S,8aR)-5-hydroxy-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163071117
[(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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The IUPAC name of 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (CID 22833146) is 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The canonical SMILES for 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is C[C@H]1CC[C@@]23C[C@]2(C)CCCC3[C@@]1(C)CCC1=CCC(C2=CC(=O)OC2)OC1.
What is the InChIKey of 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The InChIKey is WSXUGLGJEFCWAH-FEJBMKMJSA-N. The full InChI is InChI=1S/C25H36O3/c1-17-8-12-25-16-23(25,2)10-4-5-21(25)24(17,3)11-9-18-6-7-20(27-14-18)19-13-22(26)28-15-19/h6,13,17,20-21H,4-5,7-12,14-16H2,1-3H3/t17-,20?,21?,23-,24-,25-/m0/s1.
What are the key properties of 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one has a molecular weight of 384.56 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is sourced from PubChem (CID 22833146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).