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

C26H32O9 — CID 45273302

IUPACmethyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate
SMILESC=C1C[C@@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C)C(C)(C)C(=O)C[C@@H]3O
InChIInChI=1S/C26H32O9/c1-11-9-13-23(5)15(28)10-14(27)22(3,4)17(23)16(29)19(31)25(13,7)26(20(32)34-8)21(33)35-12(2)18(30)24(11,26)6/h12-13,15,28-29H,1,9-10H2,2-8H3/t12-,13-,15+,23+,24-,25+,26-/m1/s1
InChIKeyDXIRTOQNEFGTAD-CRPRLYOESA-N
MW488.53 g/mol
LogP2.01
Rot. Bonds1

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

methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate (PubChem CID 45273302) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate
PubChem CID45273302
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Namemethyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate
SMILESC=C1C[C@@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C)C(C)(C)C(=O)C[C@@H]3O
InChIInChI=1S/C26H32O9/c1-11-9-13-23(5)15(28)10-14(27)22(3,4)17(23)16(29)19(31)25(13,7)26(20(32)34-8)21(33)35-12(2)18(30)24(11,26)6/h12-13,15,28-29H,1,9-10H2,2-8H3/t12-,13-,15+,23+,24-,25+,26-/m1/s1
InChIKeyDXIRTOQNEFGTAD-CRPRLYOESA-N
XLogP2.01
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[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,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate?
The IUPAC name of methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate (CID 45273302) is methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate.
What is the SMILES notation for methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate?
The canonical SMILES for methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate is C=C1C[C@@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C)C(C)(C)C(=O)C[C@@H]3O.
What is the InChIKey of methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate?
The InChIKey is DXIRTOQNEFGTAD-CRPRLYOESA-N. The full InChI is InChI=1S/C26H32O9/c1-11-9-13-23(5)15(28)10-14(27)22(3,4)17(23)16(29)19(31)25(13,7)26(20(32)34-8)21(33)35-12(2)18(30)24(11,26)6/h12-13,15,28-29H,1,9-10H2,2-8H3/t12-,13-,15+,23+,24-,25+,26-/m1/s1.
What are the key properties of methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate?
methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate has a molecular weight of 488.53 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,4bR,10S,10aR,10bR,12aS)-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[1,2-h]isochromene-4a-carboxylate is sourced from PubChem (CID 45273302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).