methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate

C26H30O8 — CID 45268154

IUPACmethyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate
SMILESC=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C
InChIInChI=1S/C26H30O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(20(31)33-8)21(32)34-13(2)18(29)24(12,26)6/h9-10,13-14,28H,1,11H2,2-8H3/t13-,14-,23-,24-,25+,26-/m1/s1
InChIKeyJGFZRWOPAPPIDA-RXDLIWCKSA-N
MW470.52 g/mol
LogP2.82
Rot. Bonds1

About methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate

methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate (PubChem CID 45268154) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate
PubChem CID45268154
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Namemethyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate
SMILESC=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C
InChIInChI=1S/C26H30O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(20(31)33-8)21(32)34-13(2)18(29)24(12,26)6/h9-10,13-14,28H,1,11H2,2-8H3/t13-,14-,23-,24-,25+,26-/m1/s1
InChIKeyJGFZRWOPAPPIDA-RXDLIWCKSA-N
XLogP2.82
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate?
The IUPAC name of methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate (CID 45268154) is methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate.
What is the SMILES notation for methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate?
The canonical SMILES for methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate is C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C.
What is the InChIKey of methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate?
The InChIKey is JGFZRWOPAPPIDA-RXDLIWCKSA-N. The full InChI is InChI=1S/C26H30O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(20(31)33-8)21(32)34-13(2)18(29)24(12,26)6/h9-10,13-14,28H,1,11H2,2-8H3/t13-,14-,23-,24-,25+,26-/m1/s1.
What are the key properties of methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate?
methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,4bR,10aR,10bR,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[1,2-h]isochromene-4a-carboxylate is sourced from PubChem (CID 45268154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).