4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C20H28O3 — CID 76518516

IUPAC4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CCc2ccoc2)C2(C)CCC(O)C(C)(C)C2CC1=O
InChIInChI=1S/C20H28O3/c1-13-15(6-5-14-8-10-23-12-14)20(4)9-7-18(22)19(2,3)17(20)11-16(13)21/h8,10,12,17-18,22H,5-7,9,11H2,1-4H3
InChIKeyFSTZHPYSBDCPKR-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.30
Rot. Bonds3

About 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 76518516) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID76518516
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CCc2ccoc2)C2(C)CCC(O)C(C)(C)C2CC1=O
InChIInChI=1S/C20H28O3/c1-13-15(6-5-14-8-10-23-12-14)20(4)9-7-18(22)19(2,3)17(20)11-16(13)21/h8,10,12,17-18,22H,5-7,9,11H2,1-4H3
InChIKeyFSTZHPYSBDCPKR-UHFFFAOYSA-N
XLogP4.30
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione
CID 162658736
(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 10734211
(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 24886168
(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10108282
(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 118736290
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
[(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 172883303
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162866591
(3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
CID 24867649
[(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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 76518516) is 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CC1=C(CCc2ccoc2)C2(C)CCC(O)C(C)(C)C2CC1=O.
What is the InChIKey of 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is FSTZHPYSBDCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-15(6-5-14-8-10-23-12-14)20(4)9-7-18(22)19(2,3)17(20)11-16(13)21/h8,10,12,17-18,22H,5-7,9,11H2,1-4H3.
What are the key properties of 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 76518516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).