methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate

C28H38O9 — CID 51693854

IUPACmethyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILESC=C1C[C@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C[C@H](O)[C@]23C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C
InChIInChI=1S/C28H38O9/c1-13-10-16-26(6)15(24(3,4)17(30)12-18(26)31)11-19(36-14(2)29)27(16,7)20-21(32)37-28(8,23(34)35-9)22(33)25(13,20)5/h15-16,18-20,31H,1,10-12H2,2-9H3/t15-,16+,18-,19-,20+,25+,26-,27-,28+/m0/s1
InChIKeySISANBSHFFAJKB-BRMAAZAFSA-N
MW518.60 g/mol
LogP2.57
Rot. Bonds2

About methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate

methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate (PubChem CID 51693854) has the molecular formula C28H38O9 and a molecular weight of 518.60 g/mol. Its IUPAC name is methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
PubChem CID51693854
Molecular FormulaC28H38O9
Molecular Weight518.60 g/mol
Exact Mass518.25
IUPAC Namemethyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILESC=C1C[C@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C[C@H](O)[C@]23C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C
InChIInChI=1S/C28H38O9/c1-13-10-16-26(6)15(24(3,4)17(30)12-18(26)31)11-19(36-14(2)29)27(16,7)20-21(32)37-28(8,23(34)35-9)22(33)25(13,20)5/h15-16,18-20,31H,1,10-12H2,2-9H3/t15-,16+,18-,19-,20+,25+,26-,27-,28+/m0/s1
InChIKeySISANBSHFFAJKB-BRMAAZAFSA-N
XLogP2.57
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4aS,4bS,5S,6aR,10aS,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 125038282
methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 124827078
methyl (2S,4aR,4bR,5R,6R,6aR,10aR,10bR,12aS)-5,6-diacetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 95223159
[(1S,2R,3S,8S,10R,11R,12S,15S,17S)-3-hydroxy-2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.02,8.012,17]nonadecan-10-yl] acetate
CID 93046643
methyl (2'S,4R,4'aR,4'bS,5R,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
CID 146682439
methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
CID 146682437
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182
[(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] acetate
CID 14262739
[1-acetyloxy-17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 75254556
[(5bR,11aR,13S,13aS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-9-oxo-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 23426323
[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
CID 14262709
(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate
CID 74393134

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate (CID 51693854) is methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate is C=C1C[C@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C[C@H](O)[C@]23C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C.
What is the InChIKey of methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
The InChIKey is SISANBSHFFAJKB-BRMAAZAFSA-N. The full InChI is InChI=1S/C28H38O9/c1-13-10-16-26(6)15(24(3,4)17(30)12-18(26)31)11-19(36-14(2)29)27(16,7)20-21(32)37-28(8,23(34)35-9)22(33)25(13,20)5/h15-16,18-20,31H,1,10-12H2,2-9H3/t15-,16+,18-,19-,20+,25+,26-,27-,28+/m0/s1.
What are the key properties of methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate is sourced from PubChem (CID 51693854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).