4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one

C21H32O3 — CID 162873664

IUPAC4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
SMILESCC1C(=O)C2C(C)(C)CCCC2(C)C(O)(CCc2ccoc2)C1C
InChIInChI=1S/C21H32O3/c1-14-15(2)21(23,11-7-16-8-12-24-13-16)20(5)10-6-9-19(3,4)18(20)17(14)22/h8,12-15,18,23H,6-7,9-11H2,1-5H3
InChIKeyLREPCASRVXGPSK-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.63
Rot. Bonds3

About 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one

4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one (PubChem CID 162873664) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
PubChem CID162873664
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
SMILESCC1C(=O)C2C(C)(C)CCCC2(C)C(O)(CCc2ccoc2)C1C
InChIInChI=1S/C21H32O3/c1-14-15(2)21(23,11-7-16-8-12-24-13-16)20(5)10-6-9-19(3,4)18(20)17(14)22/h8,12-15,18,23H,6-7,9-11H2,1-5H3
InChIKeyLREPCASRVXGPSK-UHFFFAOYSA-N
XLogP4.63
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 20598207
(1S,4aS,5S,6S,8S,8aS)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 98570949
(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol
CID 162915590
1-[3-[2-(furan-3-yl)ethyl]-3-hydroxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one
CID 163060591
(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol
CID 163070912
methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 24848696
(1R,2S,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-2-ol
CID 71681688
(1R,3aS,7aR)-1-(furan-3-yl)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-ol
CID 10106081
(2S)-2-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexan-1-ol
CID 5387251
3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
The IUPAC name of 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one (CID 162873664) is 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one is CC1C(=O)C2C(C)(C)CCCC2(C)C(O)(CCc2ccoc2)C1C.
What is the InChIKey of 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
The InChIKey is LREPCASRVXGPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-14-15(2)21(23,11-7-16-8-12-24-13-16)20(5)10-6-9-19(3,4)18(20)17(14)22/h8,12-15,18,23H,6-7,9-11H2,1-5H3.
What are the key properties of 4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one has a molecular weight of 332.48 g/mol, XLogP of 4.63, 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]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 162873664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).