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

C21H30O6 — CID 132584534

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CC(=O)c3ccoc3)[C@](C)(CO)[C@@H](O)[C@H]21
InChIInChI=1S/C21H30O6/c1-19-7-5-8-20(2,18(25)26-4)16(19)17(24)21(3,12-22)15(19)10-14(23)13-6-9-27-11-13/h6,9,11,15-17,22,24H,5,7-8,10,12H2,1-4H3/t15-,16-,17+,19-,20+,21+/m1/s1
InChIKeyWESRFIQYNXTYCG-AGMFQBESSA-N
MW378.47 g/mol
LogP2.83
Rot. Bonds5

About 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

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 (PubChem CID 132584534) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID132584534
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CC(=O)c3ccoc3)[C@](C)(CO)[C@@H](O)[C@H]21
InChIInChI=1S/C21H30O6/c1-19-7-5-8-20(2,18(25)26-4)16(19)17(24)21(3,12-22)15(19)10-14(23)13-6-9-27-11-13/h6,9,11,15-17,22,24H,5,7-8,10,12H2,1-4H3/t15-,16-,17+,19-,20+,21+/m1/s1
InChIKeyWESRFIQYNXTYCG-AGMFQBESSA-N
XLogP2.83
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 163038545
methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 73197781
2-cycloheptyl-1-(furan-3-yl)ethanone
CID 114971700
2-(furan-3-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214058
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
2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 167109617
2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone
CID 102062191
methyl (3S,4aS,7S,10aR)-3-ethenyl-1,6-dihydroxy-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylate
CID 45115009
(1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one
CID 163048442
(2-amino-1-methylcyclopentyl)-(furan-3-yl)methanone
CID 116607397
methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate
CID 78072881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CC(=O)c3ccoc3)[C@](C)(CO)[C@@H](O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is WESRFIQYNXTYCG-AGMFQBESSA-N. The full InChI is InChI=1S/C21H30O6/c1-19-7-5-8-20(2,18(25)26-4)16(19)17(24)21(3,12-22)15(19)10-14(23)13-6-9-27-11-13/h6,9,11,15-17,22,24H,5,7-8,10,12H2,1-4H3/t15-,16-,17+,19-,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 378.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132584534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).