[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate

C22H32O4 — CID 162922357

IUPAC[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@H]2CCC=C(C)[C@@]21C
InChIInChI=1S/C22H32O4/c1-14-7-6-8-18-21(4,10-9-17-12-20(24)25-13-17)15(2)11-19(22(14,18)5)26-16(3)23/h7,12,15,18-19H,6,8-11,13H2,1-5H3/t15-,18-,19-,21-,22+/m1/s1
InChIKeyLECAKRZOTZHHCK-AJRYFVBISA-N
MW360.49 g/mol
LogP4.59
Rot. Bonds4

About [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate

[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate (PubChem CID 162922357) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
PubChem CID162922357
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@H]2CCC=C(C)[C@@]21C
InChIInChI=1S/C22H32O4/c1-14-7-6-8-18-21(4,10-9-17-12-20(24)25-13-17)15(2)11-19(22(14,18)5)26-16(3)23/h7,12,15,18-19H,6,8-11,13H2,1-5H3/t15-,18-,19-,21-,22+/m1/s1
InChIKeyLECAKRZOTZHHCK-AJRYFVBISA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate with MolForge

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Related Compounds

[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701
[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162974831
(4aS,5S,7R,8S,8aR)-5-hydroxy-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163071117
3-[2-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 14543731
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 162999029
(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 102580794
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 6324933
[(1R,3R,4R,4aR,5R,7S,8S,8aS)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
CID 162969927
[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate
CID 162846719
[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
CID 162973082
[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate
CID 10812738

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate (CID 162922357) is [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@H]2CCC=C(C)[C@@]21C.
What is the InChIKey of [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate?
The InChIKey is LECAKRZOTZHHCK-AJRYFVBISA-N. The full InChI is InChI=1S/C22H32O4/c1-14-7-6-8-18-21(4,10-9-17-12-20(24)25-13-17)15(2)11-19(22(14,18)5)26-16(3)23/h7,12,15,18-19H,6,8-11,13H2,1-5H3/t15-,18-,19-,21-,22+/m1/s1.
What are the key properties of [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate?
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 162922357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).