dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate

C24H28O10 — CID 51692856

IUPACdimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
SMILESCOC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@@H]2[C@@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@@]21C(=O)OC
InChIInChI=1S/C24H28O10/c1-13-7-9-23(20(27)30-3)17(5-6-18(33-14(2)25)24(23,29)21(28)31-4)22(13)11-16(34-19(22)26)15-8-10-32-12-15/h7-8,10,12,16-18,29H,5-6,9,11H2,1-4H3/t16-,17-,18+,22-,23+,24+/m1/s1
InChIKeyNOSUBWMAOPEEBW-WYUAZEKHSA-N
MW476.48 g/mol
LogP2.01
Rot. Bonds4

About dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate

dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate (PubChem CID 51692856) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
PubChem CID51692856
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Namedimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
SMILESCOC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@@H]2[C@@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@@]21C(=O)OC
InChIInChI=1S/C24H28O10/c1-13-7-9-23(20(27)30-3)17(5-6-18(33-14(2)25)24(23,29)21(28)31-4)22(13)11-16(34-19(22)26)15-8-10-32-12-15/h7-8,10,12,16-18,29H,5-6,9,11H2,1-4H3/t16-,17-,18+,22-,23+,24+/m1/s1
InChIKeyNOSUBWMAOPEEBW-WYUAZEKHSA-N
XLogP2.01
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
[(1R,2R,4aR,5R,5'R,6S,8aS)-5'-(furan-3-yl)-1,4a,6-trihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] acetate
CID 162865620
CID 11145571
CID 11145571
[(1R,3S,4S,4aS,5'R,8aS)-5'-(furan-3-yl)-8,8a-bis(hydroxymethyl)-3-methyl-2'-oxospiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-1-yl] acetate
CID 162809187
dimethyl 8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate
CID 163083887
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
[(1R,3R,4R,4aS)-5'-(furan-3-yl)-8-(hydroxymethyl)-3-methyl-2'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-1-yl] acetate
CID 23928128
CID 85209523
CID 85209523
CID 162960872
CID 162960872
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 14396805

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate (CID 51692856) is dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate is COC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@@H]2[C@@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@@]21C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate?
The InChIKey is NOSUBWMAOPEEBW-WYUAZEKHSA-N. The full InChI is InChI=1S/C24H28O10/c1-13-7-9-23(20(27)30-3)17(5-6-18(33-14(2)25)24(23,29)21(28)31-4)22(13)11-16(34-19(22)26)15-8-10-32-12-15/h7-8,10,12,16-18,29H,5-6,9,11H2,1-4H3/t16-,17-,18+,22-,23+,24+/m1/s1.
What are the key properties of dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate?
dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate has a molecular weight of 476.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate is sourced from PubChem (CID 51692856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).