2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone

C20H30O4 — CID 14109744

IUPAC2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone
SMILESCC1CCC2(C)C(CCC(O)C2(C)O)C1(C)CC(=O)c1ccoc1
InChIInChI=1S/C20H30O4/c1-13-7-9-19(3)16(5-6-17(22)20(19,4)23)18(13,2)11-15(21)14-8-10-24-12-14/h8,10,12-13,16-17,22-23H,5-7,9,11H2,1-4H3
InChIKeyIDSNFIYMRQMCAN-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.82
Rot. Bonds3

About 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone

2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone (PubChem CID 14109744) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone
PubChem CID14109744
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone
SMILESCC1CCC2(C)C(CCC(O)C2(C)O)C1(C)CC(=O)c1ccoc1
InChIInChI=1S/C20H30O4/c1-13-7-9-19(3)16(5-6-17(22)20(19,4)23)18(13,2)11-15(21)14-8-10-24-12-14/h8,10,12-13,16-17,22-23H,5-7,9,11H2,1-4H3
InChIKeyIDSNFIYMRQMCAN-UHFFFAOYSA-N
XLogP3.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone with MolForge

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Related Compounds

[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
[3-[[(1R,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124827622
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 102022433
(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162978824
[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate
CID 156602857
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
CID 162973547
[(1S,2R,3S,4R,8aR)-2-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 23955899
2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone
CID 102062191
[(2R,2'S,3R,4R,4aS,5'S,7R,8R,8aS)-5'-(furan-3-yl)-2',7,8-trihydroxy-3,8,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2-yl] acetate
CID 163002693
2-cycloheptyl-1-(furan-3-yl)ethanone
CID 114971700

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone?
The IUPAC name of 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone (CID 14109744) is 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone.
What is the SMILES notation for 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone?
The canonical SMILES for 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone is CC1CCC2(C)C(CCC(O)C2(C)O)C1(C)CC(=O)c1ccoc1.
What is the InChIKey of 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone?
The InChIKey is IDSNFIYMRQMCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-7-9-19(3)16(5-6-17(22)20(19,4)23)18(13,2)11-15(21)14-8-10-24-12-14/h8,10,12-13,16-17,22-23H,5-7,9,11H2,1-4H3.
What are the key properties of 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone?
2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone has a molecular weight of 334.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone is sourced from PubChem (CID 14109744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).