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

C21H26O6 — CID 102022433

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(C)CC(=O)C=C2[C@]1(O)CC[C@@H](C)[C@]2(C)CC(=O)c1ccoc1
InChIInChI=1S/C21H26O6/c1-13-5-7-21(25)17(9-15(22)10-20(21,3)18(24)26-4)19(13,2)11-16(23)14-6-8-27-12-14/h6,8-9,12-13,25H,5,7,10-11H2,1-4H3/t13-,19+,20-,21-/m1/s1
InChIKeyHMVKEMUTFLFBSI-JTMTTYTKSA-N
MW374.43 g/mol
LogP3.10
Rot. Bonds4

About 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

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 (PubChem CID 102022433) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID102022433
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(C)CC(=O)C=C2[C@]1(O)CC[C@@H](C)[C@]2(C)CC(=O)c1ccoc1
InChIInChI=1S/C21H26O6/c1-13-5-7-21(25)17(9-15(22)10-20(21,3)18(24)26-4)19(13,2)11-16(23)14-6-8-27-12-14/h6,8-9,12-13,25H,5,7,10-11H2,1-4H3/t13-,19+,20-,21-/m1/s1
InChIKeyHMVKEMUTFLFBSI-JTMTTYTKSA-N
XLogP3.10
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate
CID 78072881
methyl (1R,2S,7S,13R)-9-(furan-3-yl)-2,7,13-trimethyl-4-oxo-10-oxatricyclo[5.3.3.01,6]trideca-5,8-diene-2-carboxylate
CID 15973978
(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
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
methyl (1R,2R,3S,3aR,4S,7aR)-1-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-2-(hydroxymethyl)-2,4,7a-trimethyl-1,3,3a,5,6,7-hexahydroindene-4-carboxylate
CID 132584534
methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate
CID 163037213
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 163020706
methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 14588304
[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
methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate
CID 22297734
methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 163038545

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(C)CC(=O)C=C2[C@]1(O)CC[C@@H](C)[C@]2(C)CC(=O)c1ccoc1.
What is the InChIKey of 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?
The InChIKey is HMVKEMUTFLFBSI-JTMTTYTKSA-N. The full InChI is InChI=1S/C21H26O6/c1-13-5-7-21(25)17(9-15(22)10-20(21,3)18(24)26-4)19(13,2)11-16(23)14-6-8-27-12-14/h6,8-9,12-13,25H,5,7,10-11H2,1-4H3/t13-,19+,20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102022433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).