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

C22H30O8 — CID 24823484

IUPACdimethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@@H](C(=O)OC)[C@]2(C)CC(O)c1ccoc1
InChIInChI=1S/C22H30O8/c1-21-7-5-13(19(26)28-3)22(2,10-16(24)12-6-8-30-11-12)18(21)17(25)15(23)9-14(21)20(27)29-4/h6,8,11,13-16,18,23-24H,5,7,9-10H2,1-4H3/t13-,14-,15-,16?,18-,21-,22-/m0/s1
InChIKeyXXHAZMIQKCDINX-INIASSJFSA-N
MW422.47 g/mol
LogP2.04
Rot. Bonds5

About 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

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 (PubChem CID 24823484) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID24823484
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@@H](C(=O)OC)[C@]2(C)CC(O)c1ccoc1
InChIInChI=1S/C22H30O8/c1-21-7-5-13(19(26)28-3)22(2,10-16(24)12-6-8-30-11-12)18(21)17(25)15(23)9-14(21)20(27)29-4/h6,8,11,13-16,18,23-24H,5,7,9-10H2,1-4H3/t13-,14-,15-,16?,18-,21-,22-/m0/s1
InChIKeyXXHAZMIQKCDINX-INIASSJFSA-N
XLogP2.04
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
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
methyl (2R,4aR,6aR,7R,9R,10aS,10bR)-9-ethoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 46831609
methyl (2R,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-propanoyloxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 156529501
methyl (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-carboxylate
CID 16759608
[(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
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-carbamoyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 46831888
methyl (2S,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-methylsulfonyloxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 58969073
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(methylcarbamoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 46831889
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-azido-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11531750
methyl (2S,6aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(methylcarbamoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 59627993
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(3-methylbut-3-enoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@@H](C(=O)OC)[C@]2(C)CC(O)c1ccoc1.
What is the InChIKey of 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?
The InChIKey is XXHAZMIQKCDINX-INIASSJFSA-N. The full InChI is InChI=1S/C22H30O8/c1-21-7-5-13(19(26)28-3)22(2,10-16(24)12-6-8-30-11-12)18(21)17(25)15(23)9-14(21)20(27)29-4/h6,8,11,13-16,18,23-24H,5,7,9-10H2,1-4H3/t13-,14-,15-,16?,18-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 422.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24823484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).