(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

C25H36O4 — CID 162865110

IUPAC(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
SMILESC[C@@H]1CC[C@]23C[C@@]2(C)CCC[C@H]3[C@]1(C)CCC1=CC[C@@H](C2=CC(=O)O[C@H]2O)OC1
InChIInChI=1S/C25H36O4/c1-16-8-12-25-15-23(25,2)10-4-5-20(25)24(16,3)11-9-17-6-7-19(28-14-17)18-13-21(26)29-22(18)27/h6,13,16,19-20,22,27H,4-5,7-12,14-15H2,1-3H3/t16-,19+,20+,22-,23-,24-,25-/m1/s1
InChIKeyFPUWYDSKOKLTDH-AXGTXJLNSA-N
MW400.56 g/mol
LogP4.92
Rot. Bonds4

About (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

(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 (PubChem CID 162865110) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162865110
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(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
SMILESC[C@@H]1CC[C@]23C[C@@]2(C)CCC[C@H]3[C@]1(C)CCC1=CC[C@@H](C2=CC(=O)O[C@H]2O)OC1
InChIInChI=1S/C25H36O4/c1-16-8-12-25-15-23(25,2)10-4-5-20(25)24(16,3)11-9-17-6-7-19(28-14-17)18-13-21(26)29-22(18)27/h6,13,16,19-20,22,27H,4-5,7-12,14-15H2,1-3H3/t16-,19+,20+,22-,23-,24-,25-/m1/s1
InChIKeyFPUWYDSKOKLTDH-AXGTXJLNSA-N
XLogP4.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
[(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
(2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162984767
(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
[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23241288
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
(2S)-3-[2-[(1R,2R,4aR,5R,6S,7S,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 124870895
(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
(2S)-3-[2-[(1S,2R,4aR,5S,6R,7R,8aS)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 38352023
8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 14707547

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@]23C[C@@]2(C)CCC[C@H]3[C@]1(C)CCC1=CC[C@@H](C2=CC(=O)O[C@H]2O)OC1.
What is the InChIKey of (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?
The InChIKey is FPUWYDSKOKLTDH-AXGTXJLNSA-N. The full InChI is InChI=1S/C25H36O4/c1-16-8-12-25-15-23(25,2)10-4-5-20(25)24(16,3)11-9-17-6-7-19(28-14-17)18-13-21(26)29-22(18)27/h6,13,16,19-20,22,27H,4-5,7-12,14-15H2,1-3H3/t16-,19+,20+,22-,23-,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.56 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162865110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).