methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate

C25H28O10 — CID 163035582

IUPACmethyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate
SMILESC/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@]21O[C@@H]2CC(C(=O)OC)=C[C@H](O)[C@H]2OC1=O
InChIInChI=1S/C25H28O10/c1-5-6-7-8-14(26)17-13-11-25(23(2,19(17)28)21(30)24(13,3)32)22(31)34-18-15(27)9-12(20(29)33-4)10-16(18)35-25/h5-9,13,15-16,18,26-27,32H,10-11H2,1-4H3/b6-5+,8-7+,17-14-/t13-,15-,16+,18+,23+,24-,25-/m0/s1
InChIKeyUERHKENXDNOUAG-WKUKHKHNSA-N
MW488.49 g/mol
LogP0.77
Rot. Bonds3

About methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate

methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate (PubChem CID 163035582) has the molecular formula C25H28O10 and a molecular weight of 488.49 g/mol. Its IUPAC name is methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate
PubChem CID163035582
Molecular FormulaC25H28O10
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Namemethyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate
SMILESC/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@]21O[C@@H]2CC(C(=O)OC)=C[C@H](O)[C@H]2OC1=O
InChIInChI=1S/C25H28O10/c1-5-6-7-8-14(26)17-13-11-25(23(2,19(17)28)21(30)24(13,3)32)22(31)34-18-15(27)9-12(20(29)33-4)10-16(18)35-25/h5-9,13,15-16,18,26-27,32H,10-11H2,1-4H3/b6-5+,8-7+,17-14-/t13-,15-,16+,18+,23+,24-,25-/m0/s1
InChIKeyUERHKENXDNOUAG-WKUKHKHNSA-N
XLogP0.77
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate?
The IUPAC name of methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate (CID 163035582) is methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate.
What is the SMILES notation for methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate?
The canonical SMILES for methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate is C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@]21O[C@@H]2CC(C(=O)OC)=C[C@H](O)[C@H]2OC1=O.
What is the InChIKey of methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate?
The InChIKey is UERHKENXDNOUAG-WKUKHKHNSA-N. The full InChI is InChI=1S/C25H28O10/c1-5-6-7-8-14(26)17-13-11-25(23(2,19(17)28)21(30)24(13,3)32)22(31)34-18-15(27)9-12(20(29)33-4)10-16(18)35-25/h5-9,13,15-16,18,26-27,32H,10-11H2,1-4H3/b6-5+,8-7+,17-14-/t13-,15-,16+,18+,23+,24-,25-/m0/s1.
What are the key properties of methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate?
methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate has a molecular weight of 488.49 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2R,4'S,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate is sourced from PubChem (CID 163035582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).