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

C20H30O4 — CID 163060591

IUPAC1-[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
SMILESCCC(=O)C1OC(O)(CCc2ccoc2)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C20H30O4/c1-5-15(21)16-17-18(2,3)9-6-10-19(17,4)20(22,24-16)11-7-14-8-12-23-13-14/h8,12-13,16-17,22H,5-7,9-11H2,1-4H3
InChIKeyHYQRWBLNVVMQFF-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.11
Rot. Bonds5

About 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

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 (PubChem CID 163060591) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID163060591
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-[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
SMILESCCC(=O)C1OC(O)(CCc2ccoc2)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C20H30O4/c1-5-15(21)16-17-18(2,3)9-6-10-19(17,4)20(22,24-16)11-7-14-8-12-23-13-14/h8,12-13,16-17,22H,5-7,9-11H2,1-4H3
InChIKeyHYQRWBLNVVMQFF-UHFFFAOYSA-N
XLogP4.11
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(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
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
(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,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,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-cyclopropyl-3-(furan-3-yl)propan-1-one
CID 64504771
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
(2S)-2-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexan-1-ol
CID 5387251
(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
(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
[(2S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-5-hydroxy-1,1,4a,6-tetramethyl-8-oxo-2,3,4,8a-tetrahydronaphthalen-2-yl] acetate
CID 11581579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)C1OC(O)(CCc2ccoc2)C2(C)CCCC(C)(C)C12.
What is the InChIKey of 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?
The InChIKey is HYQRWBLNVVMQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-15(21)16-17-18(2,3)9-6-10-19(17,4)20(22,24-16)11-7-14-8-12-23-13-14/h8,12-13,16-17,22H,5-7,9-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 334.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163060591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).