[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate

C22H30O4 — CID 162932964

IUPAC[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(CCc2ccoc2)[C@@H](C)CC[C@H]2C(C)=CC(=O)C[C@@]21C
InChIInChI=1S/C22H30O4/c1-15-11-19(24)12-21(4)20(15)6-5-16(2)22(21,14-26-17(3)23)9-7-18-8-10-25-13-18/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3/t16-,20-,21-,22+/m0/s1
InChIKeyFEKNZQFDRWVNBO-IRNNPGBSSA-N
MW358.48 g/mol
LogP4.73
Rot. Bonds5

About [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate

[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 162932964) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID162932964
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(CCc2ccoc2)[C@@H](C)CC[C@H]2C(C)=CC(=O)C[C@@]21C
InChIInChI=1S/C22H30O4/c1-15-11-19(24)12-21(4)20(15)6-5-16(2)22(21,14-26-17(3)23)9-7-18-8-10-25-13-18/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3/t16-,20-,21-,22+/m0/s1
InChIKeyFEKNZQFDRWVNBO-IRNNPGBSSA-N
XLogP4.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

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Related Compounds

methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate
CID 163037213
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11717723
[(1S,4R,4aR,5S,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 10810532
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
[(1S,2S,4R,4aS,5S,8aR)-1-[2-(furan-3-yl)ethyl]-4-hydroxy-1,2-dimethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate
CID 162998407
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 162844116
[(4R,5S,5aS,6R,7R,9aR)-5-[2-(furan-3-yl)ethyl]-4,5-dimethyl-2-oxospiro[4,5a,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-7,2'-oxirane]-6-yl]methyl acetate
CID 90662157
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 14845536

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate (CID 162932964) is [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate is CC(=O)OC[C@]1(CCc2ccoc2)[C@@H](C)CC[C@H]2C(C)=CC(=O)C[C@@]21C.
What is the InChIKey of [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is FEKNZQFDRWVNBO-IRNNPGBSSA-N. The full InChI is InChI=1S/C22H30O4/c1-15-11-19(24)12-21(4)20(15)6-5-16(2)22(21,14-26-17(3)23)9-7-18-8-10-25-13-18/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3/t16-,20-,21-,22+/m0/s1.
What are the key properties of [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 358.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 162932964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).