(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one

C25H34O3 — CID 101240052

IUPAC(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
SMILESC[C@@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC1=CC[C@H](c2ccoc2)OC1=O
InChIInChI=1S/C25H34O3/c1-17-7-9-20-21(6-5-13-24(20,2)3)25(17,4)14-11-18-8-10-22(28-23(18)26)19-12-15-27-16-19/h8-9,12,15-17,21-22H,5-7,10-11,13-14H2,1-4H3/t17-,21-,22-,25-/m1/s1
InChIKeyYTDDQHCVWDFMGO-XEWJDLBKSA-N
MW382.54 g/mol
LogP6.77
Rot. Bonds4

About (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one

(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one (PubChem CID 101240052) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
PubChem CID101240052
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
SMILESC[C@@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC1=CC[C@H](c2ccoc2)OC1=O
InChIInChI=1S/C25H34O3/c1-17-7-9-20-21(6-5-13-24(20,2)3)25(17,4)14-11-18-8-10-22(28-23(18)26)19-12-15-27-16-19/h8-9,12,15-17,21-22H,5-7,10-11,13-14H2,1-4H3/t17-,21-,22-,25-/m1/s1
InChIKeyYTDDQHCVWDFMGO-XEWJDLBKSA-N
XLogP6.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
CID 11485872
(2S)-2-(furan-3-yl)-5-(hydroxymethyl)-2,3-dihydropyran-6-one
CID 46209877
(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
(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene
CID 138964732
[3-methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-2-enyl] phosphono hydrogen phosphate
CID 74344292
(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
CID 14705522
2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
CID 10566454
(6aS,7R,9S,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143111724
(3R,4R,5'S)-5'-(furan-3-yl)-3-methylspiro[2,3,5,6,7,8-hexahydronaphthalene-4,3'-oxolane]-1,2'-dione
CID 53474774
2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
CID 162867627
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696
methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate
CID 162868126

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one (CID 101240052) is (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one is C[C@@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC1=CC[C@H](c2ccoc2)OC1=O.
What is the InChIKey of (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one?
The InChIKey is YTDDQHCVWDFMGO-XEWJDLBKSA-N. The full InChI is InChI=1S/C25H34O3/c1-17-7-9-20-21(6-5-13-24(20,2)3)25(17,4)14-11-18-8-10-22(28-23(18)26)19-12-15-27-16-19/h8-9,12,15-17,21-22H,5-7,10-11,13-14H2,1-4H3/t17-,21-,22-,25-/m1/s1.
What are the key properties of (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one?
(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one has a molecular weight of 382.54 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 101240052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).