(1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid

C21H28O8 — CID 68625765

IUPAC(1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESC[C@@]1(C[C@H](O)c2ccoc2)[C@@H](CC(=O)O)CC[C@]2(C)[C@@H]1C(=O)[C@@H](O)C[C@H]2C(=O)O
InChIInChI=1S/C21H28O8/c1-20-5-3-12(7-16(24)25)21(2,9-15(23)11-4-6-29-10-11)18(20)17(26)14(22)8-13(20)19(27)28/h4,6,10,12-15,18,22-23H,3,5,7-9H2,1-2H3,(H,24,25)(H,27,28)/t12-,13+,14+,15+,18+,20+,21-/m1/s1
InChIKeyRQZDMTZRGJQHRK-UZGUFSGISA-N
MW408.45 g/mol
LogP2.25
Rot. Bonds6

About (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid

(1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid (PubChem CID 68625765) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
PubChem CID68625765
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name(1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESC[C@@]1(C[C@H](O)c2ccoc2)[C@@H](CC(=O)O)CC[C@]2(C)[C@@H]1C(=O)[C@@H](O)C[C@H]2C(=O)O
InChIInChI=1S/C21H28O8/c1-20-5-3-12(7-16(24)25)21(2,9-15(23)11-4-6-29-10-11)18(20)17(26)14(22)8-13(20)19(27)28/h4,6,10,12-15,18,22-23H,3,5,7-9H2,1-2H3,(H,24,25)(H,27,28)/t12-,13+,14+,15+,18+,20+,21-/m1/s1
InChIKeyRQZDMTZRGJQHRK-UZGUFSGISA-N
XLogP2.25
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid with MolForge

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Related Compounds

dimethyl (1R,3S,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1,6-dicarboxylate
CID 24823484
6-[2-(furan-3-yl)-2-hydroxyethyl]-2a-(hydroxymethyl)-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[8,8a-b]oxet-9-ol
CID 85274643
methyl (2S,4aS,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11395172
[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate
CID 162965851
7-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-3,10-diol
CID 85224778
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 11326641
(2R,3R,3aS,5aR,9aR,9bS)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 15119526
1-[2-(furan-3-yl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14845525
[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate
CID 637285
[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate
CID 162869153
7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
CID 75216004
(2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 11235445

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid (CID 68625765) is (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid is C[C@@]1(C[C@H](O)c2ccoc2)[C@@H](CC(=O)O)CC[C@]2(C)[C@@H]1C(=O)[C@@H](O)C[C@H]2C(=O)O.
What is the InChIKey of (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is RQZDMTZRGJQHRK-UZGUFSGISA-N. The full InChI is InChI=1S/C21H28O8/c1-20-5-3-12(7-16(24)25)21(2,9-15(23)11-4-6-29-10-11)18(20)17(26)14(22)8-13(20)19(27)28/h4,6,10,12-15,18,22-23H,3,5,7-9H2,1-2H3,(H,24,25)(H,27,28)/t12-,13+,14+,15+,18+,20+,21-/m1/s1.
What are the key properties of (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid?
(1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 68625765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).