methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate

C28H32O10 — CID 156582980

IUPACmethyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate
SMILESC=C1[C@@H](OC(C)=O)[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]32C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C
InChIInChI=1S/C28H32O10/c1-12-17(38-14(3)29)19-25(6)11-10-15(30)24(4,5)18(25)16(31)21(33)27(19,8)28(23(35)36-9)20(32)13(2)37-22(34)26(12,28)7/h10-11,13,17,19,31H,1H2,2-9H3/t13-,17-,19+,25-,26+,27-,28+/m1/s1
InChIKeyCDQXYTLYCDABPX-FYGPHMSISA-N
MW528.55 g/mol
LogP2.36
Rot. Bonds2

About methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate

methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate (PubChem CID 156582980) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate
PubChem CID156582980
Molecular FormulaC28H32O10
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC Namemethyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate
SMILESC=C1[C@@H](OC(C)=O)[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]32C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C
InChIInChI=1S/C28H32O10/c1-12-17(38-14(3)29)19-25(6)11-10-15(30)24(4,5)18(25)16(31)21(33)27(19,8)28(23(35)36-9)20(32)13(2)37-22(34)26(12,28)7/h10-11,13,17,19,31H,1H2,2-9H3/t13-,17-,19+,25-,26+,27-,28+/m1/s1
InChIKeyCDQXYTLYCDABPX-FYGPHMSISA-N
XLogP2.36
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate (CID 156582980) is methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate is C=C1[C@@H](OC(C)=O)[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]32C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C.
What is the InChIKey of methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate?
The InChIKey is CDQXYTLYCDABPX-FYGPHMSISA-N. The full InChI is InChI=1S/C28H32O10/c1-12-17(38-14(3)29)19-25(6)11-10-15(30)24(4,5)18(25)16(31)21(33)27(19,8)28(23(35)36-9)20(32)13(2)37-22(34)26(12,28)7/h10-11,13,17,19,31H,1H2,2-9H3/t13-,17-,19+,25-,26+,27-,28+/m1/s1.
What are the key properties of methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate?
methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate has a molecular weight of 528.55 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,4bS,10aS,10bS,11S,12aR)-11-acetyloxy-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate is sourced from PubChem (CID 156582980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).